(3R,4S)-4-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-[[(1R)-1-carboxy-2-methylsulfanylethyl]carbamoyl]-7-(diaminomethylideneamino)heptanoic acid;N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[(E)-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylideneamino]carbamoylamino]-1H-indene-2-carboxamide

C77H83ClN20O18S — CID 172956406

About (3R,4S)-4-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-[[(1R)-1-carboxy-2-methylsulfanylethyl]carbamoyl]-7-(diaminomethylideneamino)heptanoic acid;N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[(E)-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylideneamino]carbamoylamino]-1H-indene-2-carboxamide

(3R,4S)-4-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-[[(1R)-1-carboxy-2-methylsulfanylethyl]carbamoyl]-7-(diaminomethylideneamino)heptanoic acid;N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[(E)-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylideneamino]carbamoylamino]-1H-indene-2-carboxamide (PubChem CID 172956406) has the molecular formula C77H83ClN20O18S and a molecular weight of 1644.15 g/mol. Its IUPAC name is (3R,4S)-4-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-[[(1R)-1-carboxy-2-methylsulfanylethyl]carbamoyl]-7-(diaminomethylideneamino)heptanoic acid;N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[(E)-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylideneamino]carbamoylamino]-1H-indene-2-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-4-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-[[(1R)-1-carboxy-2-methylsulfanylethyl]carbamoyl]-7-(diaminomethylideneamino)heptanoic acid;N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[(E)-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylideneamino]carbamoylamino]-1H-indene-2-carboxamide
• PubChem CID: 172956406
• Molecular Formula: C77H83ClN20O18S
• Molecular Weight: 1644.15 g/mol
• Exact Mass: 1642.56
• IUPAC Name: (3R,4S)-4-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-[[(1R)-1-carboxy-2-methylsulfanylethyl]carbamoyl]-7-(diaminomethylideneamino)heptanoic acid;N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[(E)-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylideneamino]carbamoylamino]-1H-indene-2-carboxamide
• SMILES: CSC[C@H](NC(=O)[C@H](CC(=O)O)[C@H](CCCN=C(N)N)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)O.Cc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(NC(=O)C3=Cc4cc(NC(=O)N/N=C/CN5C(=O)CC(C)C5=O)ccc4C3)ccc2[nH]1
• InChI: InChI=1S/C41H36ClN7O5.C36H47N13O13S/c1-22-13-35-37(32-6-4-3-5-31(22)32)28(20-42)21-49(35)40(53)34-19-26-18-29(9-10-33(26)46-34)44-38(51)27-15-24-7-8-30(17-25(24)16-27)45-41(54)47-43-11-12-48-36(50)14-23(2)39(48)52;1-63-15-23(34(61)62)47-30(56)19(11-25(51)52)20(3-2-10-40-35(37)38)45-31(57)22(12-26(53)54)44-24(50)9-8-21(33(59)60)46-29(55)16-4-6-17(7-5-16)41-13-18-14-42-28-27(43-18)32(58)49-36(39)48-28/h3-11,13,16-19,23,28,46H,12,14-15,20-21H2,1-2H3,(H,44,51)(H2,45,47,54);4-7,14,19-23,41H,2-3,8-13,15H2,1H3,(H,44,50)(H,45,57)(H,46,55)(H,47,56)(H,51,52)(H,53,54)(H,59,60)(H,61,62)(H4,37,38,40)(H3,39,42,48,49,58)/b43-11+;/t;19-,20+,21+,22+,23+/m.1/s1
• InChIKey: FJRLIZAUOYXXLI-CCLXHKPASA-N
• XLogP: 4.08
• TPSA: 595.65 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1644.15
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	22

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 (3R,4S)-4-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-[[(1R)-1-carboxy-2-methylsulfanylethyl]carbamoyl]-7-(diaminomethylideneamino)heptanoic acid;N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[(E)-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylideneamino]carbamoylamino]-1H-indene-2-carboxamide?

The IUPAC name of (3R,4S)-4-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-[[(1R)-1-carboxy-2-methylsulfanylethyl]carbamoyl]-7-(diaminomethylideneamino)heptanoic acid;N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[(E)-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylideneamino]carbamoylamino]-1H-indene-2-carboxamide (CID 172956406) is (3R,4S)-4-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-[[(1R)-1-carboxy-2-methylsulfanylethyl]carbamoyl]-7-(diaminomethylideneamino)heptanoic acid;N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[(E)-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylideneamino]carbamoylamino]-1H-indene-2-carboxamide.

What is the SMILES notation for (3R,4S)-4-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-[[(1R)-1-carboxy-2-methylsulfanylethyl]carbamoyl]-7-(diaminomethylideneamino)heptanoic acid;N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[(E)-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylideneamino]carbamoylamino]-1H-indene-2-carboxamide?

The canonical SMILES for (3R,4S)-4-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-[[(1R)-1-carboxy-2-methylsulfanylethyl]carbamoyl]-7-(diaminomethylideneamino)heptanoic acid;N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[(E)-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylideneamino]carbamoylamino]-1H-indene-2-carboxamide is CSC[C@H](NC(=O)[C@H](CC(=O)O)[C@H](CCCN=C(N)N)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)O.Cc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(NC(=O)C3=Cc4cc(NC(=O)N/N=C/CN5C(=O)CC(C)C5=O)ccc4C3)ccc2[nH]1.

What is the InChIKey of (3R,4S)-4-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-[[(1R)-1-carboxy-2-methylsulfanylethyl]carbamoyl]-7-(diaminomethylideneamino)heptanoic acid;N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[(E)-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylideneamino]carbamoylamino]-1H-indene-2-carboxamide?

The InChIKey is FJRLIZAUOYXXLI-CCLXHKPASA-N. The full InChI is InChI=1S/C41H36ClN7O5.C36H47N13O13S/c1-22-13-35-37(32-6-4-3-5-31(22)32)28(20-42)21-49(35)40(53)34-19-26-18-29(9-10-33(26)46-34)44-38(51)27-15-24-7-8-30(17-25(24)16-27)45-41(54)47-43-11-12-48-36(50)14-23(2)39(48)52;1-63-15-23(34(61)62)47-30(56)19(11-25(51)52)20(3-2-10-40-35(37)38)45-31(57)22(12-26(53)54)44-24(50)9-8-21(33(59)60)46-29(55)16-4-6-17(7-5-16)41-13-18-14-42-28-27(43-18)32(58)49-36(39)48-28/h3-11,13,16-19,23,28,46H,12,14-15,20-21H2,1-2H3,(H,44,51)(H2,45,47,54);4-7,14,19-23,41H,2-3,8-13,15H2,1H3,(H,44,50)(H,45,57)(H,46,55)(H,47,56)(H,51,52)(H,53,54)(H,59,60)(H,61,62)(H4,37,38,40)(H3,39,42,48,49,58)/b43-11+;/t;19-,20+,21+,22+,23+/m.1/s1.

What are the key properties of (3R,4S)-4-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-[[(1R)-1-carboxy-2-methylsulfanylethyl]carbamoyl]-7-(diaminomethylideneamino)heptanoic acid;N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[(E)-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylideneamino]carbamoylamino]-1H-indene-2-carboxamide?

(3R,4S)-4-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-[[(1R)-1-carboxy-2-methylsulfanylethyl]carbamoyl]-7-(diaminomethylideneamino)heptanoic acid;N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[(E)-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylideneamino]carbamoylamino]-1H-indene-2-carboxamide has a molecular weight of 1644.15 g/mol, XLogP of 4.08, 34 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-[[(1R)-1-carboxy-2-methylsulfanylethyl]carbamoyl]-7-(diaminomethylideneamino)heptanoic acid;N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[(E)-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylideneamino]carbamoylamino]-1H-indene-2-carboxamide is sourced from PubChem (CID 172956406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).