(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-[(3R)-3-[[(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]-7-[4-(4-iodophenyl)butanoylamino]heptanoyl]-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

C105H140IN27O27 — CID 165084819

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-[(3R)-3-[[(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]-7-[4-(4-iodophenyl)butanoylamino]heptanoyl]-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-[(3R)-3-[[(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]-7-[4-(4-iodophenyl)butanoylamino]heptanoyl]-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 165084819) has the molecular formula C105H140IN27O27 and a molecular weight of 2339.34 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-[(3R)-3-[[(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]-7-[4-(4-iodophenyl)butanoylamino]heptanoyl]-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-[(3R)-3-[[(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]-7-[4-(4-iodophenyl)butanoylamino]heptanoyl]-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: 165084819
• Molecular Formula: C105H140IN27O27
• Molecular Weight: 2339.34 g/mol
• Exact Mass: 2337.95
• 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-[(3R)-3-[[(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]-7-[4-(4-iodophenyl)butanoylamino]heptanoyl]-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)C[C@@H](CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)NCC(=O)CC(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/C105H140IN27O27/c1-62-95(149)120-78(84(138)44-67(16-6-9-30-110-86(140)19-12-15-64-20-25-71(106)26-21-64)96(150)114-53-77(136)43-69(41-65-13-4-3-5-14-65)97(151)121-79(104(159)160)18-7-10-31-111-88(142)55-129-33-35-130(56-89(143)144)37-39-132(58-91(147)148)40-38-131(36-34-129)57-90(145)146)17-8-11-32-133-54-75(127-128-133)48-80(119-87(141)29-24-68(103(157)158)45-83(137)66-22-27-72(28-23-66)112-51-76-52-113-94-93(118-76)102(156)126-105(107)125-94)99(153)122-81(47-74-50-109-61-116-74)100(154)123-82(59-134)85(139)46-70(42-73-49-108-60-115-73)98(152)124-92(63(2)135)101(155)117-62/h3-5,13-14,20-23,25-28,49-50,52,54,60-63,67-70,78-82,92,112,134-135H,6-12,15-19,24,29-48,51,53,55-59H2,1-2H3,(H,108,115)(H,109,116)(H,110,140)(H,111,142)(H,114,150)(H,117,155)(H,119,141)(H,120,149)(H,121,151)(H,122,153)(H,123,154)(H,124,152)(H,143,144)(H,145,146)(H,147,148)(H,157,158)(H,159,160)(H3,107,113,125,126,156)/t62-,63+,67-,68-,69?,70+,78+,79+,80+,81-,82-,92-/m1/s1
• InChIKey: VSIRAADPGDBPCK-MUVZDQHASA-N
• XLogP: -1.46
• TPSA: 796.85 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 36
• Rotatable Bonds: 52
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2339.34
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(3R)-3-[[(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]-7-[4-(4-iodophenyl)butanoylamino]heptanoyl]-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-[(3R)-3-[[(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]-7-[4-(4-iodophenyl)butanoylamino]heptanoyl]-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 165084819) 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-[(3R)-3-[[(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]-7-[4-(4-iodophenyl)butanoylamino]heptanoyl]-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-[(3R)-3-[[(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]-7-[4-(4-iodophenyl)butanoylamino]heptanoyl]-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-[(3R)-3-[[(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]-7-[4-(4-iodophenyl)butanoylamino]heptanoyl]-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)C[C@@H](CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)NCC(=O)CC(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-[(3R)-3-[[(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]-7-[4-(4-iodophenyl)butanoylamino]heptanoyl]-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 VSIRAADPGDBPCK-MUVZDQHASA-N. The full InChI is InChI=1S/C105H140IN27O27/c1-62-95(149)120-78(84(138)44-67(16-6-9-30-110-86(140)19-12-15-64-20-25-71(106)26-21-64)96(150)114-53-77(136)43-69(41-65-13-4-3-5-14-65)97(151)121-79(104(159)160)18-7-10-31-111-88(142)55-129-33-35-130(56-89(143)144)37-39-132(58-91(147)148)40-38-131(36-34-129)57-90(145)146)17-8-11-32-133-54-75(127-128-133)48-80(119-87(141)29-24-68(103(157)158)45-83(137)66-22-27-72(28-23-66)112-51-76-52-113-94-93(118-76)102(156)126-105(107)125-94)99(153)122-81(47-74-50-109-61-116-74)100(154)123-82(59-134)85(139)46-70(42-73-49-108-60-115-73)98(152)124-92(63(2)135)101(155)117-62/h3-5,13-14,20-23,25-28,49-50,52,54,60-63,67-70,78-82,92,112,134-135H,6-12,15-19,24,29-48,51,53,55-59H2,1-2H3,(H,108,115)(H,109,116)(H,110,140)(H,111,142)(H,114,150)(H,117,155)(H,119,141)(H,120,149)(H,121,151)(H,122,153)(H,123,154)(H,124,152)(H,143,144)(H,145,146)(H,147,148)(H,157,158)(H,159,160)(H3,107,113,125,126,156)/t62-,63+,67-,68-,69?,70+,78+,79+,80+,81-,82-,92-/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-[(3R)-3-[[(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]-7-[4-(4-iodophenyl)butanoylamino]heptanoyl]-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-[(3R)-3-[[(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]-7-[4-(4-iodophenyl)butanoylamino]heptanoyl]-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 2339.34 g/mol, XLogP of -1.46, 52 rotatable bonds, 22 hydrogen bond donors, and 36 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-[(3R)-3-[[(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]-7-[4-(4-iodophenyl)butanoylamino]heptanoyl]-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 165084819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).