(2S)-2-[[(7S,10S,15S)-7-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-10-methyl-3,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9-azatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-15-carbonyl]amino]propanoic acid

C59H83N7O15 — CID 145310590

IUPAC(2S)-2-[[(7S,10S,15S)-7-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-10-methyl-3,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9-azatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-15-carbonyl]amino]propanoic acid
SMILESCc1ccc(C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)CCC[C@H](C(=O)N[C@@H](C)C(=O)O)Cc3ccc(OCCNC(=O)OC(C)(C)C)c(c3)-c3cc2ccc3OCCNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C59H83N7O15/c1-34-18-21-41(35(2)30-34)50(69)65-44(24-25-60-54(74)79-57(5,6)7)52(71)66(14)48-39-20-23-47(78-29-27-62-56(76)81-59(11,12)13)43(33-39)42-32-38(19-22-46(42)77-28-26-61-55(75)80-58(8,9)10)31-40(49(68)64-37(4)53(72)73)16-15-17-45(67)36(3)63-51(48)70/h18-23,30,32-33,36-37,40,44,48H,15-17,24-29,31H2,1-14H3,(H,60,74)(H,61,75)(H,62,76)(H,63,70)(H,64,68)(H,65,69)(H,72,73)/t36-,37-,40-,44-,48-/m0/s1
InChIKeyOANSRPRDEWTYEP-NYCZQPFRSA-N
MW1130.35 g/mol
LogP7.00
Rot. Bonds18

About (2S)-2-[[(7S,10S,15S)-7-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-10-methyl-3,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9-azatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-15-carbonyl]amino]propanoic acid

(2S)-2-[[(7S,10S,15S)-7-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-10-methyl-3,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9-azatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-15-carbonyl]amino]propanoic acid (PubChem CID 145310590) has the molecular formula C59H83N7O15 and a molecular weight of 1130.35 g/mol. Its IUPAC name is (2S)-2-[[(7S,10S,15S)-7-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-10-methyl-3,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9-azatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-15-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(7S,10S,15S)-7-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-10-methyl-3,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9-azatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-15-carbonyl]amino]propanoic acid
PubChem CID145310590
Molecular FormulaC59H83N7O15
Molecular Weight1130.35 g/mol
Exact Mass1129.59
IUPAC Name(2S)-2-[[(7S,10S,15S)-7-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-10-methyl-3,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9-azatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-15-carbonyl]amino]propanoic acid
SMILESCc1ccc(C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)CCC[C@H](C(=O)N[C@@H](C)C(=O)O)Cc3ccc(OCCNC(=O)OC(C)(C)C)c(c3)-c3cc2ccc3OCCNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C59H83N7O15/c1-34-18-21-41(35(2)30-34)50(69)65-44(24-25-60-54(74)79-57(5,6)7)52(71)66(14)48-39-20-23-47(78-29-27-62-56(76)81-59(11,12)13)43(33-39)42-32-38(19-22-46(42)77-28-26-61-55(75)80-58(8,9)10)31-40(49(68)64-37(4)53(72)73)16-15-17-45(67)36(3)63-51(48)70/h18-23,30,32-33,36-37,40,44,48H,15-17,24-29,31H2,1-14H3,(H,60,74)(H,61,75)(H,62,76)(H,63,70)(H,64,68)(H,65,69)(H,72,73)/t36-,37-,40-,44-,48-/m0/s1
InChIKeyOANSRPRDEWTYEP-NYCZQPFRSA-N
XLogP7.00
TPSA295.43 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001130.35
LogP ≤ 57.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(7S,10S,15S)-7-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-10-methyl-3,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9-azatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-15-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2-hydroxy-5-oxopyrrolidin-1-yl) (2S)-2-[[(8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate
CID 155019845
methyl (8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 170273250
tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-3-amino-2-[[4-(4-methylphenyl)benzoyl]amino]propanoyl]-methylamino]-13-[(Z)-N'-hydroxycarbamimidoyl]-10-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate
CID 145310588
N-[(2S)-4-amino-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-10-methyl-8,11-dioxo-13-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-1-oxobutan-2-yl]-2,4-dimethylbenzamide
CID 155019742
methyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 145310963
methyl (8S,11S,14S)-11-methyl-14-[methyl-[(2S)-2-[[(2S)-2-(methylamino)-3-(2-methylpropoxy)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 145311012
(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)-2-methylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
CID 170270611
tert-butyl [(7S,10S,13S)-10-methyl-7-[methyl-[(2S)-2-[[4-(4-methylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-8,11-dioxo-13-[[(2S)-3-oxopentan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate
CID 144964898
(8S,11S,14S)-14-[[(2S)-4-amino-2-[(2,4-dimethylbenzoyl)amino]butanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 145310560
tert-butyl N-[(4S)-4-[[4-(4-butylphenyl)benzoyl]amino]-5-[[(7S,10S,13S)-13-(methoxymethyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-5-oxopentyl]carbamate
CID 155019773
tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate
CID 126732009
methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3,18-bis(2-amino-2-oxoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 170275534

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(7S,10S,15S)-7-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-10-methyl-3,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9-azatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-15-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(7S,10S,15S)-7-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-10-methyl-3,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9-azatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-15-carbonyl]amino]propanoic acid (CID 145310590) is (2S)-2-[[(7S,10S,15S)-7-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-10-methyl-3,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9-azatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-15-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(7S,10S,15S)-7-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-10-methyl-3,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9-azatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-15-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(7S,10S,15S)-7-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-10-methyl-3,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9-azatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-15-carbonyl]amino]propanoic acid is Cc1ccc(C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)CCC[C@H](C(=O)N[C@@H](C)C(=O)O)Cc3ccc(OCCNC(=O)OC(C)(C)C)c(c3)-c3cc2ccc3OCCNC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of (2S)-2-[[(7S,10S,15S)-7-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-10-methyl-3,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9-azatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-15-carbonyl]amino]propanoic acid?
The InChIKey is OANSRPRDEWTYEP-NYCZQPFRSA-N. The full InChI is InChI=1S/C59H83N7O15/c1-34-18-21-41(35(2)30-34)50(69)65-44(24-25-60-54(74)79-57(5,6)7)52(71)66(14)48-39-20-23-47(78-29-27-62-56(76)81-59(11,12)13)43(33-39)42-32-38(19-22-46(42)77-28-26-61-55(75)80-58(8,9)10)31-40(49(68)64-37(4)53(72)73)16-15-17-45(67)36(3)63-51(48)70/h18-23,30,32-33,36-37,40,44,48H,15-17,24-29,31H2,1-14H3,(H,60,74)(H,61,75)(H,62,76)(H,63,70)(H,64,68)(H,65,69)(H,72,73)/t36-,37-,40-,44-,48-/m0/s1.
What are the key properties of (2S)-2-[[(7S,10S,15S)-7-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-10-methyl-3,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9-azatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-15-carbonyl]amino]propanoic acid?
(2S)-2-[[(7S,10S,15S)-7-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-10-methyl-3,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9-azatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-15-carbonyl]amino]propanoic acid has a molecular weight of 1130.35 g/mol, XLogP of 7.00, 18 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(7S,10S,15S)-7-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-10-methyl-3,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9-azatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-15-carbonyl]amino]propanoic acid is sourced from PubChem (CID 145310590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).