(2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-4-benzyl-5-[[(1S)-1-carboxy-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentyl]amino]-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid

C88H118N26O25 — CID 164972778

About (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-4-benzyl-5-[[(1S)-1-carboxy-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentyl]amino]-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid

(2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-4-benzyl-5-[[(1S)-1-carboxy-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentyl]amino]-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid (PubChem CID 164972778) has the molecular formula C88H118N26O25 and a molecular weight of 1940.07 g/mol. Its IUPAC name is (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-4-benzyl-5-[[(1S)-1-carboxy-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentyl]amino]-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-4-benzyl-5-[[(1S)-1-carboxy-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentyl]amino]-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid
• PubChem CID: 164972778
• Molecular Formula: C88H118N26O25
• Molecular Weight: 1940.07 g/mol
• Exact Mass: 1938.88
• IUPAC Name: (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-4-benzyl-5-[[(1S)-1-carboxy-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentyl]amino]-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2cnc[nH]2)CC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)CC[C@H](CC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)Cc2cn(nn2)CCCC[C@@H](C(=O)NCC(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)O)NC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C88H118N26O25/c1-50-78(128)101-63(81(131)95-41-62(117)32-55(30-52-10-4-3-5-11-52)79(129)102-64(87(138)139)13-6-8-20-92-71(121)43-110-22-24-111(44-72(122)123)26-28-113(46-74(126)127)29-27-112(25-23-110)45-73(124)125)12-7-9-21-114-42-60(108-109-114)36-65(100-70(120)19-16-54(86(136)137)33-68(118)53-14-17-57(18-15-53)93-39-61-40-94-77-76(99-61)85(135)107-88(89)106-77)82(132)103-66(35-59-38-91-49-97-59)83(133)104-67(47-115)69(119)34-56(31-58-37-90-48-96-58)80(130)105-75(51(2)116)84(134)98-50/h3-5,10-11,14-15,17-18,37-38,40,42,48-51,54-56,63-67,75,93,115-116H,6-9,12-13,16,19-36,39,41,43-47H2,1-2H3,(H,90,96)(H,91,97)(H,92,121)(H,95,131)(H,98,134)(H,100,120)(H,101,128)(H,102,129)(H,103,132)(H,104,133)(H,105,130)(H,122,123)(H,124,125)(H,126,127)(H,136,137)(H,138,139)(H3,89,94,106,107,135)/t50-,51+,54-,55-,56+,63+,64+,65+,66-,67-,75-/m1/s1
• InChIKey: DIUFGAXWJRQUON-LCLVFDRZSA-N
• XLogP: -4.95
• TPSA: 750.68 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 34
• Rotatable Bonds: 40
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1940.07
LogP ≤ 5	-4.95
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-4-benzyl-5-[[(1S)-1-carboxy-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentyl]amino]-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid (CID 164972778) is (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-4-benzyl-5-[[(1S)-1-carboxy-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentyl]amino]-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-4-benzyl-5-[[(1S)-1-carboxy-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentyl]amino]-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid is C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2cnc[nH]2)CC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)CC[C@H](CC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)Cc2cn(nn2)CCCC[C@@H](C(=O)NCC(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)O)NC(=O)[C@@H](C)NC1=O.

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

The InChIKey is DIUFGAXWJRQUON-LCLVFDRZSA-N. The full InChI is InChI=1S/C88H118N26O25/c1-50-78(128)101-63(81(131)95-41-62(117)32-55(30-52-10-4-3-5-11-52)79(129)102-64(87(138)139)13-6-8-20-92-71(121)43-110-22-24-111(44-72(122)123)26-28-113(46-74(126)127)29-27-112(25-23-110)45-73(124)125)12-7-9-21-114-42-60(108-109-114)36-65(100-70(120)19-16-54(86(136)137)33-68(118)53-14-17-57(18-15-53)93-39-61-40-94-77-76(99-61)85(135)107-88(89)106-77)82(132)103-66(35-59-38-91-49-97-59)83(133)104-67(47-115)69(119)34-56(31-58-37-90-48-96-58)80(130)105-75(51(2)116)84(134)98-50/h3-5,10-11,14-15,17-18,37-38,40,42,48-51,54-56,63-67,75,93,115-116H,6-9,12-13,16,19-36,39,41,43-47H2,1-2H3,(H,90,96)(H,91,97)(H,92,121)(H,95,131)(H,98,134)(H,100,120)(H,101,128)(H,102,129)(H,103,132)(H,104,133)(H,105,130)(H,122,123)(H,124,125)(H,126,127)(H,136,137)(H,138,139)(H3,89,94,106,107,135)/t50-,51+,54-,55-,56+,63+,64+,65+,66-,67-,75-/m1/s1.

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

(2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-4-benzyl-5-[[(1S)-1-carboxy-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentyl]amino]-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid has a molecular weight of 1940.07 g/mol, XLogP of -4.95, 40 rotatable bonds, 21 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-4-benzyl-5-[[(1S)-1-carboxy-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentyl]amino]-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 164972778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).