(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[2-[[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C69H71N19O18S2 — CID 122454974

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[2-[[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[2-[[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 122454974) has the molecular formula C69H71N19O18S2 and a molecular weight of 1518.58 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[2-[[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[2-[[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 122454974
• Molecular Formula: C69H71N19O18S2
• Molecular Weight: 1518.58 g/mol
• Exact Mass: 1517.47
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[2-[[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSSCCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5CCc6c5cc(O)c5ccccc65)cc4c3)cc2c1)C(=O)O
• InChI: InChI=1S/C69H71N19O18S2/c70-68(71)73-19-3-6-44(82-62(99)47(26-55(92)93)81-53(90)16-15-45(66(103)104)83-59(96)32-7-9-35(10-8-32)74-29-38-30-75-58-57(77-38)64(101)87-69(72)86-58)60(97)84-48(27-56(94)95)63(100)85-50(67(105)106)31-108-107-21-18-54(91)76-36-11-13-42-33(22-36)24-46(79-42)61(98)78-37-12-14-43-34(23-37)25-49(80-43)65(102)88-20-17-40-39-4-1-2-5-41(39)52(89)28-51(40)88/h1-2,4-5,7-14,22-25,28,30,44-45,47-48,50,74,79-80,89H,3,6,15-21,26-27,29,31H2,(H,76,91)(H,78,98)(H,81,90)(H,82,99)(H,83,96)(H,84,97)(H,85,100)(H,92,93)(H,94,95)(H,103,104)(H,105,106)(H4,70,71,73)(H3,72,75,86,87,101)/t44-,45-,47-,48-,50-/m0/s1
• InChIKey: TUSLJZPQOSXRGL-YFBFGLOGSA-N
• XLogP: 2.79
• TPSA: 596.50 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1518.58
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[2-[[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[2-[[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 122454974) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[2-[[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-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-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[2-[[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[2-[[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSSCCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5CCc6c5cc(O)c5ccccc65)cc4c3)cc2c1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[2-[[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is TUSLJZPQOSXRGL-YFBFGLOGSA-N. The full InChI is InChI=1S/C69H71N19O18S2/c70-68(71)73-19-3-6-44(82-62(99)47(26-55(92)93)81-53(90)16-15-45(66(103)104)83-59(96)32-7-9-35(10-8-32)74-29-38-30-75-58-57(77-38)64(101)87-69(72)86-58)60(97)84-48(27-56(94)95)63(100)85-50(67(105)106)31-108-107-21-18-54(91)76-36-11-13-42-33(22-36)24-46(79-42)61(98)78-37-12-14-43-34(23-37)25-49(80-43)65(102)88-20-17-40-39-4-1-2-5-41(39)52(89)28-51(40)88/h1-2,4-5,7-14,22-25,28,30,44-45,47-48,50,74,79-80,89H,3,6,15-21,26-27,29,31H2,(H,76,91)(H,78,98)(H,81,90)(H,82,99)(H,83,96)(H,84,97)(H,85,100)(H,92,93)(H,94,95)(H,103,104)(H,105,106)(H4,70,71,73)(H3,72,75,86,87,101)/t44-,45-,47-,48-,50-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[2-[[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[2-[[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1518.58 g/mol, XLogP of 2.79, 35 rotatable bonds, 20 hydrogen bond donors, and 22 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-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[2-[[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 122454974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).