(3S)-4-[[(1R)-1-carboxy-2-[2-[[(1R)-1-(chloromethyl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]ethyl]amino]-3-[5-(diaminomethylideneamino)pentanoylamino]-4-oxobutanoic acid

C31H41ClN6O8S2 — CID 130306456

About (3S)-4-[[(1R)-1-carboxy-2-[2-[[(1R)-1-(chloromethyl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]ethyl]amino]-3-[5-(diaminomethylideneamino)pentanoylamino]-4-oxobutanoic acid

(3S)-4-[[(1R)-1-carboxy-2-[2-[[(1R)-1-(chloromethyl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]ethyl]amino]-3-[5-(diaminomethylideneamino)pentanoylamino]-4-oxobutanoic acid (PubChem CID 130306456) has the molecular formula C31H41ClN6O8S2 and a molecular weight of 725.29 g/mol. Its IUPAC name is (3S)-4-[[(1R)-1-carboxy-2-[2-[[(1R)-1-(chloromethyl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]ethyl]amino]-3-[5-(diaminomethylideneamino)pentanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(1R)-1-carboxy-2-[2-[[(1R)-1-(chloromethyl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]ethyl]amino]-3-[5-(diaminomethylideneamino)pentanoylamino]-4-oxobutanoic acid
• PubChem CID: 130306456
• Molecular Formula: C31H41ClN6O8S2
• Molecular Weight: 725.29 g/mol
• Exact Mass: 724.21
• IUPAC Name: (3S)-4-[[(1R)-1-carboxy-2-[2-[[(1R)-1-(chloromethyl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]ethyl]amino]-3-[5-(diaminomethylideneamino)pentanoylamino]-4-oxobutanoic acid
• SMILES: CN(CCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCN=C(N)N)C(=O)O)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CC2
• InChI: InChI=1S/C31H41ClN6O8S2/c1-38(31(45)46-24-14-18-9-10-19(16-32)27(18)21-7-3-2-6-20(21)24)12-13-47-48-17-23(29(43)44)37-28(42)22(15-26(40)41)36-25(39)8-4-5-11-35-30(33)34/h2-3,6-7,14,19,22-23H,4-5,8-13,15-17H2,1H3,(H,36,39)(H,37,42)(H,40,41)(H,43,44)(H4,33,34,35)/t19-,22-,23-/m0/s1
• InChIKey: ZDASCYIDRWEIPA-VJBMBRPKSA-N
• XLogP: 2.89
• TPSA: 226.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.29
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 (3S)-4-[[(1R)-1-carboxy-2-[2-[[(1R)-1-(chloromethyl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]ethyl]amino]-3-[5-(diaminomethylideneamino)pentanoylamino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(1R)-1-carboxy-2-[2-[[(1R)-1-(chloromethyl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]ethyl]amino]-3-[5-(diaminomethylideneamino)pentanoylamino]-4-oxobutanoic acid (CID 130306456) is (3S)-4-[[(1R)-1-carboxy-2-[2-[[(1R)-1-(chloromethyl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]ethyl]amino]-3-[5-(diaminomethylideneamino)pentanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(1R)-1-carboxy-2-[2-[[(1R)-1-(chloromethyl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]ethyl]amino]-3-[5-(diaminomethylideneamino)pentanoylamino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(1R)-1-carboxy-2-[2-[[(1R)-1-(chloromethyl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]ethyl]amino]-3-[5-(diaminomethylideneamino)pentanoylamino]-4-oxobutanoic acid is CN(CCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCN=C(N)N)C(=O)O)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CC2.

What is the InChIKey of (3S)-4-[[(1R)-1-carboxy-2-[2-[[(1R)-1-(chloromethyl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]ethyl]amino]-3-[5-(diaminomethylideneamino)pentanoylamino]-4-oxobutanoic acid?

The InChIKey is ZDASCYIDRWEIPA-VJBMBRPKSA-N. The full InChI is InChI=1S/C31H41ClN6O8S2/c1-38(31(45)46-24-14-18-9-10-19(16-32)27(18)21-7-3-2-6-20(21)24)12-13-47-48-17-23(29(43)44)37-28(42)22(15-26(40)41)36-25(39)8-4-5-11-35-30(33)34/h2-3,6-7,14,19,22-23H,4-5,8-13,15-17H2,1H3,(H,36,39)(H,37,42)(H,40,41)(H,43,44)(H4,33,34,35)/t19-,22-,23-/m0/s1.

What are the key properties of (3S)-4-[[(1R)-1-carboxy-2-[2-[[(1R)-1-(chloromethyl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]ethyl]amino]-3-[5-(diaminomethylideneamino)pentanoylamino]-4-oxobutanoic acid?

(3S)-4-[[(1R)-1-carboxy-2-[2-[[(1R)-1-(chloromethyl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]ethyl]amino]-3-[5-(diaminomethylideneamino)pentanoylamino]-4-oxobutanoic acid has a molecular weight of 725.29 g/mol, XLogP of 2.89, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(1R)-1-carboxy-2-[2-[[(1R)-1-(chloromethyl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]ethyl]amino]-3-[5-(diaminomethylideneamino)pentanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 130306456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).