(2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[(2E)-2-[[2-[[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamoylhydrazinylidene]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C77H79ClN22O21S — CID 122456228

About (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[(2E)-2-[[2-[[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamoylhydrazinylidene]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[(2E)-2-[[2-[[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamoylhydrazinylidene]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 122456228) has the molecular formula C77H79ClN22O21S and a molecular weight of 1716.13 g/mol. Its IUPAC name is (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[(2E)-2-[[2-[[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamoylhydrazinylidene]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[(2E)-2-[[2-[[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamoylhydrazinylidene]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 122456228
• Molecular Formula: C77H79ClN22O21S
• Molecular Weight: 1716.13 g/mol
• Exact Mass: 1714.52
• IUPAC Name: (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[(2E)-2-[[2-[[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamoylhydrazinylidene]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]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](CSC1CC(=O)N(C/C(C)=N/NC(=O)Nc2ccc3[nH]c(C(=O)Nc4ccc5[nH]c(C(=O)N6CC(CCl)c7c6cc(OC(C)=O)c6ccccc76)cc5c4)cc3c2)C1=O)C(=O)O
• InChI: InChI=1S/C77H79ClN22O21S/c1-34(97-98-77(120)87-42-14-16-46-37(21-42)22-50(88-46)67(110)86-41-13-15-47-38(20-41)23-53(89-47)71(114)99-32-39(28-78)62-45-7-4-3-6-44(45)56(26-55(62)99)121-35(2)101)31-100-59(103)27-57(72(100)115)122-33-54(74(118)119)94-69(112)52(25-61(106)107)93-66(109)48(8-5-19-82-75(79)80)91-68(111)51(24-60(104)105)90-58(102)18-17-49(73(116)117)92-65(108)36-9-11-40(12-10-36)83-29-43-30-84-64-63(85-43)70(113)96-76(81)95-64/h3-4,6-7,9-16,20-23,26,30,39,48-49,51-52,54,57,83,88-89H,5,8,17-19,24-25,27-29,31-33H2,1-2H3,(H,86,110)(H,90,102)(H,91,111)(H,92,108)(H,93,109)(H,94,112)(H,104,105)(H,106,107)(H,116,117)(H,118,119)(H4,79,80,82)(H2,87,98,120)(H3,81,84,95,96,113)/b97-34+/t39?,48-,49-,51-,52-,54-,57?/m0/s1
• InChIKey: YCQVTFWEFBWFCF-RQTSEEIPSA-N
• XLogP: 2.44
• TPSA: 664.34 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1716.13
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[(2E)-2-[[2-[[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamoylhydrazinylidene]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[(2E)-2-[[2-[[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamoylhydrazinylidene]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 122456228) is (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[(2E)-2-[[2-[[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamoylhydrazinylidene]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[(2E)-2-[[2-[[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamoylhydrazinylidene]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[(2E)-2-[[2-[[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamoylhydrazinylidene]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]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](CSC1CC(=O)N(C/C(C)=N/NC(=O)Nc2ccc3[nH]c(C(=O)Nc4ccc5[nH]c(C(=O)N6CC(CCl)c7c6cc(OC(C)=O)c6ccccc76)cc5c4)cc3c2)C1=O)C(=O)O.

What is the InChIKey of (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[(2E)-2-[[2-[[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamoylhydrazinylidene]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is YCQVTFWEFBWFCF-RQTSEEIPSA-N. The full InChI is InChI=1S/C77H79ClN22O21S/c1-34(97-98-77(120)87-42-14-16-46-37(21-42)22-50(88-46)67(110)86-41-13-15-47-38(20-41)23-53(89-47)71(114)99-32-39(28-78)62-45-7-4-3-6-44(45)56(26-55(62)99)121-35(2)101)31-100-59(103)27-57(72(100)115)122-33-54(74(118)119)94-69(112)52(25-61(106)107)93-66(109)48(8-5-19-82-75(79)80)91-68(111)51(24-60(104)105)90-58(102)18-17-49(73(116)117)92-65(108)36-9-11-40(12-10-36)83-29-43-30-84-64-63(85-43)70(113)96-76(81)95-64/h3-4,6-7,9-16,20-23,26,30,39,48-49,51-52,54,57,83,88-89H,5,8,17-19,24-25,27-29,31-33H2,1-2H3,(H,86,110)(H,90,102)(H,91,111)(H,92,108)(H,93,109)(H,94,112)(H,104,105)(H,106,107)(H,116,117)(H,118,119)(H4,79,80,82)(H2,87,98,120)(H3,81,84,95,96,113)/b97-34+/t39?,48-,49-,51-,52-,54-,57?/m0/s1.

What are the key properties of (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[(2E)-2-[[2-[[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamoylhydrazinylidene]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

(2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[(2E)-2-[[2-[[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamoylhydrazinylidene]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1716.13 g/mol, XLogP of 2.44, 37 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[(2E)-2-[[2-[[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamoylhydrazinylidene]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 122456228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).