(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine

C143H199N26O34+ — CID 159989932

IUPAC(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine
SMILESCCCCCNC(=O)OC[C@@H]1[C@@H]2CCc3nnn(CCOCCOCCOCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc4ccc(COC(=O)N(C)CCN(C)C(=O)Oc5ccc6[nH]c7c(C)c8ccncc8c(C)c7c6c5)cc4)C(C)C)c3CC[C@@H]21.CN.Cc1c2ccncc2c(C)c2c1[nH]c1ccc(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)COCCOCCOCC[n+]4[nH]nc5c4CC[C@H]4[C@@H](CC5)[C@H]4COC(=O)NCCOCCOCCOCCOCCC(=O)ON4C(=O)CCC4=O)C(C)C)cc3)cc12
InChIInChI=1S/C76H103N13O21.C66H90N12O13.CH5N/c1-48(2)70(64(90)42-52(8-7-23-79-73(77)96)72(95)81-53-11-9-51(10-12-53)45-108-75(98)86(5)26-27-87(6)76(99)109-54-13-16-61-58(43-54)69-49(3)59-44-78-24-21-55(59)50(4)71(69)82-61)83-65(91)47-106-41-40-105-37-34-102-31-28-88-63-18-15-57-56(14-17-62(63)84-85-88)60(57)46-107-74(97)80-25-30-101-33-36-104-39-38-103-35-32-100-29-22-68(94)110-89-66(92)19-20-67(89)93;1-8-9-10-24-70-64(83)89-39-53-49-18-21-55-56(22-19-50(49)53)78(75-74-55)29-30-86-31-32-87-33-34-88-40-58(80)73-60(41(2)3)57(79)35-45(12-11-25-69-63(67)82)62(81)71-46-15-13-44(14-16-46)38-90-65(84)76(6)27-28-77(7)66(85)91-47-17-20-54-51(36-47)59-42(4)52-37-68-26-23-48(52)43(5)61(59)72-54;1-2/h9-13,16,21,24,43-44,48,52,56-57,60,70H,7-8,14-15,17-20,22-23,25-42,45-47H2,1-6H3,(H7,77,78,79,80,81,82,83,91,95,96,97);13-17,20,23,26,36-37,41,45,49-50,53,60,72H,8-12,18-19,21-22,24-25,27-35,38-40H2,1-7H3,(H,70,83)(H,71,81)(H,73,80)(H3,67,69,82);2H2,1H3/p+1/t52-,56-,57+,60-,70+;45-,49-,50+,53-,60+;/m11./s1
InChIKeyQZIJNRHCZXINJW-ZSOFQDIHSA-O
MW2826.31 g/mol
LogP13.44
Rot. Bonds80

About (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine

(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine (PubChem CID 159989932) has the molecular formula C143H199N26O34+ and a molecular weight of 2826.31 g/mol. Its IUPAC name is (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine.

Molecular Properties

Compound Name(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine
PubChem CID159989932
Molecular FormulaC143H199N26O34+
Molecular Weight2826.31 g/mol
Exact Mass2824.46
IUPAC Name(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine
SMILESCCCCCNC(=O)OC[C@@H]1[C@@H]2CCc3nnn(CCOCCOCCOCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc4ccc(COC(=O)N(C)CCN(C)C(=O)Oc5ccc6[nH]c7c(C)c8ccncc8c(C)c7c6c5)cc4)C(C)C)c3CC[C@@H]21.CN.Cc1c2ccncc2c(C)c2c1[nH]c1ccc(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)COCCOCCOCC[n+]4[nH]nc5c4CC[C@H]4[C@@H](CC5)[C@H]4COC(=O)NCCOCCOCCOCCOCCC(=O)ON4C(=O)CCC4=O)C(C)C)cc3)cc12
InChIInChI=1S/C76H103N13O21.C66H90N12O13.CH5N/c1-48(2)70(64(90)42-52(8-7-23-79-73(77)96)72(95)81-53-11-9-51(10-12-53)45-108-75(98)86(5)26-27-87(6)76(99)109-54-13-16-61-58(43-54)69-49(3)59-44-78-24-21-55(59)50(4)71(69)82-61)83-65(91)47-106-41-40-105-37-34-102-31-28-88-63-18-15-57-56(14-17-62(63)84-85-88)60(57)46-107-74(97)80-25-30-101-33-36-104-39-38-103-35-32-100-29-22-68(94)110-89-66(92)19-20-67(89)93;1-8-9-10-24-70-64(83)89-39-53-49-18-21-55-56(22-19-50(49)53)78(75-74-55)29-30-86-31-32-87-33-34-88-40-58(80)73-60(41(2)3)57(79)35-45(12-11-25-69-63(67)82)62(81)71-46-15-13-44(14-16-46)38-90-65(84)76(6)27-28-77(7)66(85)91-47-17-20-54-51(36-47)59-42(4)52-37-68-26-23-48(52)43(5)61(59)72-54;1-2/h9-13,16,21,24,43-44,48,52,56-57,60,70H,7-8,14-15,17-20,22-23,25-42,45-47H2,1-6H3,(H7,77,78,79,80,81,82,83,91,95,96,97);13-17,20,23,26,36-37,41,45,49-50,53,60,72H,8-12,18-19,21-22,24-25,27-35,38-40H2,1-7H3,(H,70,83)(H,71,81)(H,73,80)(H3,67,69,82);2H2,1H3/p+1/t52-,56-,57+,60-,70+;45-,49-,50+,53-,60+;/m11./s1
InChIKeyQZIJNRHCZXINJW-ZSOFQDIHSA-O
XLogP13.44
TPSA758.23 Ų
H-Bond Donors14
H-Bond Acceptors41
Rotatable Bonds80
Heavy Atoms203
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002826.31
LogP ≤ 513.44
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine?
The IUPAC name of (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine (CID 159989932) is (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine.
What is the SMILES notation for (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine?
The canonical SMILES for (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine is CCCCCNC(=O)OC[C@@H]1[C@@H]2CCc3nnn(CCOCCOCCOCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc4ccc(COC(=O)N(C)CCN(C)C(=O)Oc5ccc6[nH]c7c(C)c8ccncc8c(C)c7c6c5)cc4)C(C)C)c3CC[C@@H]21.CN.Cc1c2ccncc2c(C)c2c1[nH]c1ccc(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)COCCOCCOCC[n+]4[nH]nc5c4CC[C@H]4[C@@H](CC5)[C@H]4COC(=O)NCCOCCOCCOCCOCCC(=O)ON4C(=O)CCC4=O)C(C)C)cc3)cc12.
What is the InChIKey of (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine?
The InChIKey is QZIJNRHCZXINJW-ZSOFQDIHSA-O. The full InChI is InChI=1S/C76H103N13O21.C66H90N12O13.CH5N/c1-48(2)70(64(90)42-52(8-7-23-79-73(77)96)72(95)81-53-11-9-51(10-12-53)45-108-75(98)86(5)26-27-87(6)76(99)109-54-13-16-61-58(43-54)69-49(3)59-44-78-24-21-55(59)50(4)71(69)82-61)83-65(91)47-106-41-40-105-37-34-102-31-28-88-63-18-15-57-56(14-17-62(63)84-85-88)60(57)46-107-74(97)80-25-30-101-33-36-104-39-38-103-35-32-100-29-22-68(94)110-89-66(92)19-20-67(89)93;1-8-9-10-24-70-64(83)89-39-53-49-18-21-55-56(22-19-50(49)53)78(75-74-55)29-30-86-31-32-87-33-34-88-40-58(80)73-60(41(2)3)57(79)35-45(12-11-25-69-63(67)82)62(81)71-46-15-13-44(14-16-46)38-90-65(84)76(6)27-28-77(7)66(85)91-47-17-20-54-51(36-47)59-42(4)52-37-68-26-23-48(52)43(5)61(59)72-54;1-2/h9-13,16,21,24,43-44,48,52,56-57,60,70H,7-8,14-15,17-20,22-23,25-42,45-47H2,1-6H3,(H7,77,78,79,80,81,82,83,91,95,96,97);13-17,20,23,26,36-37,41,45,49-50,53,60,72H,8-12,18-19,21-22,24-25,27-35,38-40H2,1-7H3,(H,70,83)(H,71,81)(H,73,80)(H3,67,69,82);2H2,1H3/p+1/t52-,56-,57+,60-,70+;45-,49-,50+,53-,60+;/m11./s1.
What are the key properties of (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine?
(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine has a molecular weight of 2826.31 g/mol, XLogP of 13.44, 80 rotatable bonds, 14 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine is sourced from PubChem (CID 159989932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).