(2R)-2-[[(2R)-2-[[2-[[(6R,9S,12S,15S,18S,21S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-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-diene-6-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid

C85H115N29O25 — CID 169026735

About (2R)-2-[[(2R)-2-[[2-[[(6R,9S,12S,15S,18S,21S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-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-diene-6-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid

(2R)-2-[[(2R)-2-[[2-[[(6R,9S,12S,15S,18S,21S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-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-diene-6-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid (PubChem CID 169026735) has the molecular formula C85H115N29O25 and a molecular weight of 1943.03 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[2-[[(6R,9S,12S,15S,18S,21S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-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-diene-6-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[2-[[(6R,9S,12S,15S,18S,21S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-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-diene-6-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
• PubChem CID: 169026735
• Molecular Formula: C85H115N29O25
• Molecular Weight: 1943.03 g/mol
• Exact Mass: 1941.86
• IUPAC Name: (2R)-2-[[(2R)-2-[[2-[[(6R,9S,12S,15S,18S,21S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-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-diene-6-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic 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)NCC(=O)N[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)NC1=O
• InChI: InChI=1S/C85H115N29O25/c1-47-73(126)99-56(75(128)92-38-65(118)98-59(30-49-10-4-3-5-11-49)76(129)101-57(83(136)137)13-6-8-20-89-66(119)40-110-22-24-111(41-67(120)121)26-28-113(43-69(124)125)29-27-112(25-23-110)42-68(122)123)12-7-9-21-114-39-54(108-109-114)33-60(97-64(117)19-18-58(84(138)139)100-74(127)50-14-16-51(17-15-50)90-36-55-37-91-72-71(96-55)82(135)107-85(86)106-72)77(130)102-61(31-52-34-87-45-93-52)78(131)104-63(44-115)80(133)103-62(32-53-35-88-46-94-53)79(132)105-70(48(2)116)81(134)95-47/h3-5,10-11,14-17,34-35,37,39,45-48,56-63,70,90,115-116H,6-9,12-13,18-33,36,38,40-44H2,1-2H3,(H,87,93)(H,88,94)(H,89,119)(H,92,128)(H,95,134)(H,97,117)(H,98,118)(H,99,126)(H,100,127)(H,101,129)(H,102,130)(H,103,133)(H,104,131)(H,105,132)(H,120,121)(H,122,123)(H,124,125)(H,136,137)(H,138,139)(H3,86,91,106,107,135)/t47-,48+,56+,57+,58-,59+,60?,61-,62-,63-,70-/m0/s1
• InChIKey: CZEBOTUUIDBROI-JPFBMZOMSA-N
• XLogP: -8.22
• TPSA: 786.77 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 34
• Rotatable Bonds: 38
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1943.03
LogP ≤ 5	-8.22
H-Bond Donors ≤ 5	24
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-[[(2R)-2-[[2-[[(6R,9S,12S,15S,18S,21S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-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-diene-6-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

The IUPAC name of (2R)-2-[[(2R)-2-[[2-[[(6R,9S,12S,15S,18S,21S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-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-diene-6-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid (CID 169026735) is (2R)-2-[[(2R)-2-[[2-[[(6R,9S,12S,15S,18S,21S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-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-diene-6-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[2-[[(6R,9S,12S,15S,18S,21S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-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-diene-6-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-2-[[2-[[(6R,9S,12S,15S,18S,21S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-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-diene-6-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic 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)NCC(=O)N[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)NC1=O.

What is the InChIKey of (2R)-2-[[(2R)-2-[[2-[[(6R,9S,12S,15S,18S,21S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-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-diene-6-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

The InChIKey is CZEBOTUUIDBROI-JPFBMZOMSA-N. The full InChI is InChI=1S/C85H115N29O25/c1-47-73(126)99-56(75(128)92-38-65(118)98-59(30-49-10-4-3-5-11-49)76(129)101-57(83(136)137)13-6-8-20-89-66(119)40-110-22-24-111(41-67(120)121)26-28-113(43-69(124)125)29-27-112(25-23-110)42-68(122)123)12-7-9-21-114-39-54(108-109-114)33-60(97-64(117)19-18-58(84(138)139)100-74(127)50-14-16-51(17-15-50)90-36-55-37-91-72-71(96-55)82(135)107-85(86)106-72)77(130)102-61(31-52-34-87-45-93-52)78(131)104-63(44-115)80(133)103-62(32-53-35-88-46-94-53)79(132)105-70(48(2)116)81(134)95-47/h3-5,10-11,14-17,34-35,37,39,45-48,56-63,70,90,115-116H,6-9,12-13,18-33,36,38,40-44H2,1-2H3,(H,87,93)(H,88,94)(H,89,119)(H,92,128)(H,95,134)(H,97,117)(H,98,118)(H,99,126)(H,100,127)(H,101,129)(H,102,130)(H,103,133)(H,104,131)(H,105,132)(H,120,121)(H,122,123)(H,124,125)(H,136,137)(H,138,139)(H3,86,91,106,107,135)/t47-,48+,56+,57+,58-,59+,60?,61-,62-,63-,70-/m0/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[2-[[(6R,9S,12S,15S,18S,21S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-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-diene-6-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

(2R)-2-[[(2R)-2-[[2-[[(6R,9S,12S,15S,18S,21S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-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-diene-6-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid has a molecular weight of 1943.03 g/mol, XLogP of -8.22, 38 rotatable bonds, 24 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[2-[[(6R,9S,12S,15S,18S,21S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-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-diene-6-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 169026735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).