(2R,5S)-2-[[[4-[(4S,6S,7R,8S)-8-(acetyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]-3,3-dimethylbutyl]disulfanyl]methyl]-5-[[(2R,5S)-5-[[(6S)-6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-carboxy-2-methyl-3-oxohexan-2-yl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxoheptanedioic acid

C63H82N14O19S2 — CID 162221774

IUPAC(2R,5S)-2-[[[4-[(4S,6S,7R,8S)-8-(acetyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]-3,3-dimethylbutyl]disulfanyl]methyl]-5-[[(2R,5S)-5-[[(6S)-6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-carboxy-2-methyl-3-oxohexan-2-yl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxoheptanedioic acid
SMILESCO[C@@]12[C@H](COC(C)=O)C3=C(C(=O)C(C)=C(CC(C)(C)CCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CC(=O)O)NC(C)(C)C(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)C3=O)N1C[C@@H]1N[C@@H]12
InChIInChI=1S/C63H82N14O19S2/c1-29-36(51(87)47-37(27-96-30(2)78)63(95-7)52-41(71-52)26-77(63)49(47)50(29)86)23-61(3,4)16-18-97-98-28-33(57(91)92)20-42(79)39(21-45(82)83)73-55(89)32(9-8-17-67-59(64)65)19-43(80)40(22-46(84)85)76-62(5,6)44(81)15-14-38(58(93)94)72-54(88)31-10-12-34(13-11-31)68-24-35-25-69-53-48(70-35)56(90)75-60(66)74-53/h10-13,25,32-33,37-41,52,68,71,76H,8-9,14-24,26-28H2,1-7H3,(H,72,88)(H,73,89)(H,82,83)(H,84,85)(H,91,92)(H,93,94)(H4,64,65,67)(H3,66,69,74,75,90)/t32-,33+,37-,38+,39+,40+,41+,52+,63-/m1/s1
InChIKeyVDAAQFZTFXGOSK-MMUURNDNSA-N
MW1403.56 g/mol
LogP1.00
Rot. Bonds40

About (2R,5S)-2-[[[4-[(4S,6S,7R,8S)-8-(acetyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]-3,3-dimethylbutyl]disulfanyl]methyl]-5-[[(2R,5S)-5-[[(6S)-6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-carboxy-2-methyl-3-oxohexan-2-yl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxoheptanedioic acid

(2R,5S)-2-[[[4-[(4S,6S,7R,8S)-8-(acetyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]-3,3-dimethylbutyl]disulfanyl]methyl]-5-[[(2R,5S)-5-[[(6S)-6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-carboxy-2-methyl-3-oxohexan-2-yl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxoheptanedioic acid (PubChem CID 162221774) has the molecular formula C63H82N14O19S2 and a molecular weight of 1403.56 g/mol. Its IUPAC name is (2R,5S)-2-[[[4-[(4S,6S,7R,8S)-8-(acetyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]-3,3-dimethylbutyl]disulfanyl]methyl]-5-[[(2R,5S)-5-[[(6S)-6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-carboxy-2-methyl-3-oxohexan-2-yl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxoheptanedioic acid.

Molecular Properties

Compound Name(2R,5S)-2-[[[4-[(4S,6S,7R,8S)-8-(acetyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]-3,3-dimethylbutyl]disulfanyl]methyl]-5-[[(2R,5S)-5-[[(6S)-6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-carboxy-2-methyl-3-oxohexan-2-yl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxoheptanedioic acid
PubChem CID162221774
Molecular FormulaC63H82N14O19S2
Molecular Weight1403.56 g/mol
Exact Mass1402.53
IUPAC Name(2R,5S)-2-[[[4-[(4S,6S,7R,8S)-8-(acetyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]-3,3-dimethylbutyl]disulfanyl]methyl]-5-[[(2R,5S)-5-[[(6S)-6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-carboxy-2-methyl-3-oxohexan-2-yl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxoheptanedioic acid
SMILESCO[C@@]12[C@H](COC(C)=O)C3=C(C(=O)C(C)=C(CC(C)(C)CCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CC(=O)O)NC(C)(C)C(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)C3=O)N1C[C@@H]1N[C@@H]12
InChIInChI=1S/C63H82N14O19S2/c1-29-36(51(87)47-37(27-96-30(2)78)63(95-7)52-41(71-52)26-77(63)49(47)50(29)86)23-61(3,4)16-18-97-98-28-33(57(91)92)20-42(79)39(21-45(82)83)73-55(89)32(9-8-17-67-59(64)65)19-43(80)40(22-46(84)85)76-62(5,6)44(81)15-14-38(58(93)94)72-54(88)31-10-12-34(13-11-31)68-24-35-25-69-53-48(70-35)56(90)75-60(66)74-53/h10-13,25,32-33,37-41,52,68,71,76H,8-9,14-24,26-28H2,1-7H3,(H,72,88)(H,73,89)(H,82,83)(H,84,85)(H,91,92)(H,93,94)(H4,64,65,67)(H3,66,69,74,75,90)/t32-,33+,37-,38+,39+,40+,41+,52+,63-/m1/s1
InChIKeyVDAAQFZTFXGOSK-MMUURNDNSA-N
XLogP1.00
TPSA539.47 Ų
H-Bond Donors13
H-Bond Acceptors26
Rotatable Bonds40
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.56
LogP ≤ 51.00
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R,5S)-2-[[[4-[(4S,6S,7R,8S)-8-(acetyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]-3,3-dimethylbutyl]disulfanyl]methyl]-5-[[(2R,5S)-5-[[(6S)-6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-carboxy-2-methyl-3-oxohexan-2-yl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxoheptanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[[4-[(4S,6S,7R,8S)-8-(acetyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]-3,3-dimethylbutyl]disulfanyl]methyl]-5-[[(2R,5S)-5-[[(6S)-6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-carboxy-2-methyl-3-oxohexan-2-yl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxoheptanedioic acid?
The IUPAC name of (2R,5S)-2-[[[4-[(4S,6S,7R,8S)-8-(acetyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]-3,3-dimethylbutyl]disulfanyl]methyl]-5-[[(2R,5S)-5-[[(6S)-6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-carboxy-2-methyl-3-oxohexan-2-yl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxoheptanedioic acid (CID 162221774) is (2R,5S)-2-[[[4-[(4S,6S,7R,8S)-8-(acetyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]-3,3-dimethylbutyl]disulfanyl]methyl]-5-[[(2R,5S)-5-[[(6S)-6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-carboxy-2-methyl-3-oxohexan-2-yl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxoheptanedioic acid.
What is the SMILES notation for (2R,5S)-2-[[[4-[(4S,6S,7R,8S)-8-(acetyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]-3,3-dimethylbutyl]disulfanyl]methyl]-5-[[(2R,5S)-5-[[(6S)-6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-carboxy-2-methyl-3-oxohexan-2-yl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxoheptanedioic acid?
The canonical SMILES for (2R,5S)-2-[[[4-[(4S,6S,7R,8S)-8-(acetyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]-3,3-dimethylbutyl]disulfanyl]methyl]-5-[[(2R,5S)-5-[[(6S)-6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-carboxy-2-methyl-3-oxohexan-2-yl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxoheptanedioic acid is CO[C@@]12[C@H](COC(C)=O)C3=C(C(=O)C(C)=C(CC(C)(C)CCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CC(=O)O)NC(C)(C)C(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)C3=O)N1C[C@@H]1N[C@@H]12.
What is the InChIKey of (2R,5S)-2-[[[4-[(4S,6S,7R,8S)-8-(acetyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]-3,3-dimethylbutyl]disulfanyl]methyl]-5-[[(2R,5S)-5-[[(6S)-6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-carboxy-2-methyl-3-oxohexan-2-yl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxoheptanedioic acid?
The InChIKey is VDAAQFZTFXGOSK-MMUURNDNSA-N. The full InChI is InChI=1S/C63H82N14O19S2/c1-29-36(51(87)47-37(27-96-30(2)78)63(95-7)52-41(71-52)26-77(63)49(47)50(29)86)23-61(3,4)16-18-97-98-28-33(57(91)92)20-42(79)39(21-45(82)83)73-55(89)32(9-8-17-67-59(64)65)19-43(80)40(22-46(84)85)76-62(5,6)44(81)15-14-38(58(93)94)72-54(88)31-10-12-34(13-11-31)68-24-35-25-69-53-48(70-35)56(90)75-60(66)74-53/h10-13,25,32-33,37-41,52,68,71,76H,8-9,14-24,26-28H2,1-7H3,(H,72,88)(H,73,89)(H,82,83)(H,84,85)(H,91,92)(H,93,94)(H4,64,65,67)(H3,66,69,74,75,90)/t32-,33+,37-,38+,39+,40+,41+,52+,63-/m1/s1.
What are the key properties of (2R,5S)-2-[[[4-[(4S,6S,7R,8S)-8-(acetyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]-3,3-dimethylbutyl]disulfanyl]methyl]-5-[[(2R,5S)-5-[[(6S)-6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-carboxy-2-methyl-3-oxohexan-2-yl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxoheptanedioic acid?
(2R,5S)-2-[[[4-[(4S,6S,7R,8S)-8-(acetyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]-3,3-dimethylbutyl]disulfanyl]methyl]-5-[[(2R,5S)-5-[[(6S)-6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-carboxy-2-methyl-3-oxohexan-2-yl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxoheptanedioic acid has a molecular weight of 1403.56 g/mol, XLogP of 1.00, 40 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[[[4-[(4S,6S,7R,8S)-8-(acetyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]-3,3-dimethylbutyl]disulfanyl]methyl]-5-[[(2R,5S)-5-[[(6S)-6-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-carboxy-2-methyl-3-oxohexan-2-yl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxoheptanedioic acid is sourced from PubChem (CID 162221774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).