(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6R,9S,12S,15S,18S,21S)-6-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid

C82H119N29O26 — CID 169026736

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6R,9S,12S,15S,18S,21S)-6-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6R,9S,12S,15S,18S,21S)-6-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid (PubChem CID 169026736) has the molecular formula C82H119N29O26 and a molecular weight of 1927.03 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6R,9S,12S,15S,18S,21S)-6-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6R,9S,12S,15S,18S,21S)-6-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid
• PubChem CID: 169026736
• Molecular Formula: C82H119N29O26
• Molecular Weight: 1927.03 g/mol
• Exact Mass: 1925.89
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6R,9S,12S,15S,18S,21S)-6-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C(NC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)Cc2cn(nn2)CCCC[C@H](C(=O)NCCOCCOCCOCC(=O)N[C@H](CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(N)=O)NC1=O
• InChI: InChI=1S/C82H119N29O26/c1-47-72(124)97-56(74(126)88-16-26-135-27-28-136-29-30-137-44-64(116)95-55(70(83)123)7-3-5-15-87-63(115)39-107-18-20-108(40-65(117)118)22-24-110(42-67(121)122)25-23-109(21-19-107)41-66(119)120)8-4-6-17-111-38-53(105-106-111)33-58(96-62(114)14-13-57(81(133)134)98-73(125)49-9-11-50(12-10-49)89-36-54-37-90-71-69(94-54)80(132)104-82(84)103-71)75(127)99-59(31-51-34-85-45-91-51)76(128)101-61(43-112)78(130)100-60(32-52-35-86-46-92-52)77(129)102-68(48(2)113)79(131)93-47/h9-12,34-35,37-38,45-48,55-61,68,89,112-113H,3-8,13-33,36,39-44H2,1-2H3,(H2,83,123)(H,85,91)(H,86,92)(H,87,115)(H,88,126)(H,93,131)(H,95,116)(H,96,114)(H,97,124)(H,98,125)(H,99,127)(H,100,130)(H,101,128)(H,102,129)(H,117,118)(H,119,120)(H,121,122)(H,133,134)(H3,84,90,103,104,132)/t47-,48+,55+,56+,57-,58?,59-,60-,61-,68-/m0/s1
• InChIKey: IHUFJRZMVXEBHX-BEUYIKSUSA-N
• XLogP: -9.50
• TPSA: 791.15 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 36
• Rotatable Bonds: 43
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1927.03
LogP ≤ 5	-9.50
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6R,9S,12S,15S,18S,21S)-6-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6R,9S,12S,15S,18S,21S)-6-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid (CID 169026736) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6R,9S,12S,15S,18S,21S)-6-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6R,9S,12S,15S,18S,21S)-6-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6R,9S,12S,15S,18S,21S)-6-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid is C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C(NC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)Cc2cn(nn2)CCCC[C@H](C(=O)NCCOCCOCCOCC(=O)N[C@H](CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(N)=O)NC1=O.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6R,9S,12S,15S,18S,21S)-6-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid?

The InChIKey is IHUFJRZMVXEBHX-BEUYIKSUSA-N. The full InChI is InChI=1S/C82H119N29O26/c1-47-72(124)97-56(74(126)88-16-26-135-27-28-136-29-30-137-44-64(116)95-55(70(83)123)7-3-5-15-87-63(115)39-107-18-20-108(40-65(117)118)22-24-110(42-67(121)122)25-23-109(21-19-107)41-66(119)120)8-4-6-17-111-38-53(105-106-111)33-58(96-62(114)14-13-57(81(133)134)98-73(125)49-9-11-50(12-10-49)89-36-54-37-90-71-69(94-54)80(132)104-82(84)103-71)75(127)99-59(31-51-34-85-45-91-51)76(128)101-61(43-112)78(130)100-60(32-52-35-86-46-92-52)77(129)102-68(48(2)113)79(131)93-47/h9-12,34-35,37-38,45-48,55-61,68,89,112-113H,3-8,13-33,36,39-44H2,1-2H3,(H2,83,123)(H,85,91)(H,86,92)(H,87,115)(H,88,126)(H,93,131)(H,95,116)(H,96,114)(H,97,124)(H,98,125)(H,99,127)(H,100,130)(H,101,128)(H,102,129)(H,117,118)(H,119,120)(H,121,122)(H,133,134)(H3,84,90,103,104,132)/t47-,48+,55+,56+,57-,58?,59-,60-,61-,68-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6R,9S,12S,15S,18S,21S)-6-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6R,9S,12S,15S,18S,21S)-6-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid has a molecular weight of 1927.03 g/mol, XLogP of -9.50, 43 rotatable bonds, 23 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6R,9S,12S,15S,18S,21S)-6-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 169026736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).