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

C88H120N30O26 — CID 170238157

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

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]propanoyl]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 170238157) has the molecular formula C88H120N30O26 and a molecular weight of 2014.11 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]propanoyl]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: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]propanoyl]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: 170238157
• Molecular Formula: C88H120N30O26
• Molecular Weight: 2014.11 g/mol
• Exact Mass: 2012.90
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]propanoyl]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](NC(=O)[C@@H]1CCCCn2cc(nn2)C[C@H](NC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N[C@H](CO)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](C)C(=O)N1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O
• InChI: InChI=1S/C88H120N30O26/c1-48(75(130)95-39-67(122)102-61(31-51-11-5-4-6-12-51)79(134)105-59(86(141)142)14-7-9-21-92-68(123)41-114-23-25-115(42-69(124)125)27-29-117(44-71(128)129)30-28-116(26-24-114)43-70(126)127)98-78(133)58-13-8-10-22-118-40-56(112-113-118)34-62(101-66(121)20-19-60(87(143)144)104-77(132)52-15-17-53(18-16-52)93-37-57-38-94-74-73(100-57)85(140)111-88(89)110-74)80(135)106-63(32-54-35-90-46-96-54)81(136)108-65(45-119)83(138)107-64(33-55-36-91-47-97-55)82(137)109-72(50(3)120)84(139)99-49(2)76(131)103-58/h4-6,11-12,15-18,35-36,38,40,46-50,58-65,72,93,119-120H,7-10,13-14,19-34,37,39,41-45H2,1-3H3,(H,90,96)(H,91,97)(H,92,123)(H,95,130)(H,98,133)(H,99,139)(H,101,121)(H,102,122)(H,103,131)(H,104,132)(H,105,134)(H,106,135)(H,107,138)(H,108,136)(H,109,137)(H,124,125)(H,126,127)(H,128,129)(H,141,142)(H,143,144)(H3,89,94,110,111,140)/t48-,49+,50-,58-,59-,60-,61-,62-,63+,64+,65+,72+/m0/s1
• InChIKey: FUNQVAMBFHBPGW-BIPVIBGKSA-N
• XLogP: -8.71
• TPSA: 815.87 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 35
• Rotatable Bonds: 40
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2014.11
LogP ≤ 5	-8.71
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]propanoyl]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 (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]propanoyl]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 170238157) is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]propanoyl]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 (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]propanoyl]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 (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]propanoyl]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](NC(=O)[C@@H]1CCCCn2cc(nn2)C[C@H](NC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N[C@H](CO)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](C)C(=O)N1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]propanoyl]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 FUNQVAMBFHBPGW-BIPVIBGKSA-N. The full InChI is InChI=1S/C88H120N30O26/c1-48(75(130)95-39-67(122)102-61(31-51-11-5-4-6-12-51)79(134)105-59(86(141)142)14-7-9-21-92-68(123)41-114-23-25-115(42-69(124)125)27-29-117(44-71(128)129)30-28-116(26-24-114)43-70(126)127)98-78(133)58-13-8-10-22-118-40-56(112-113-118)34-62(101-66(121)20-19-60(87(143)144)104-77(132)52-15-17-53(18-16-52)93-37-57-38-94-74-73(100-57)85(140)111-88(89)110-74)80(135)106-63(32-54-35-90-46-96-54)81(136)108-65(45-119)83(138)107-64(33-55-36-91-47-97-55)82(137)109-72(50(3)120)84(139)99-49(2)76(131)103-58/h4-6,11-12,15-18,35-36,38,40,46-50,58-65,72,93,119-120H,7-10,13-14,19-34,37,39,41-45H2,1-3H3,(H,90,96)(H,91,97)(H,92,123)(H,95,130)(H,98,133)(H,99,139)(H,101,121)(H,102,122)(H,103,131)(H,104,132)(H,105,134)(H,106,135)(H,107,138)(H,108,136)(H,109,137)(H,124,125)(H,126,127)(H,128,129)(H,141,142)(H,143,144)(H3,89,94,110,111,140)/t48-,49+,50-,58-,59-,60-,61-,62-,63+,64+,65+,72+/m0/s1.

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

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]propanoyl]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 2014.11 g/mol, XLogP of -8.71, 40 rotatable bonds, 25 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]propanoyl]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 170238157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).