N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide

C36H48ClN9O6S — CID 72712240

About N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide

N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide (PubChem CID 72712240) has the molecular formula C36H48ClN9O6S and a molecular weight of 770.36 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide
• PubChem CID: 72712240
• Molecular Formula: C36H48ClN9O6S
• Molecular Weight: 770.36 g/mol
• Exact Mass: 769.31
• IUPAC Name: N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide
• SMILES: CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1)C(N)=O
• InChI: InChI=1S/C36H48ClN9O6S/c1-2-3-7-26(30(39)47)43-32(49)27(8-4-5-18-38)45-33(50)28(9-6-19-42-35(40)41)44-31(48)24-14-10-22(11-15-24)20-29-34(51)46(36(52)53-29)21-23-12-16-25(37)17-13-23/h10-17,20,26-28H,2-9,18-19,21,38H2,1H3,(H2,39,47)(H,43,49)(H,44,48)(H,45,50)(H4,40,41,42)/b29-20-/t26-,27-,28-/m0/s1
• InChIKey: XKRMYMPCOSXJLO-MYUTVYAHSA-N
• XLogP: 2.50
• TPSA: 258.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.36
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide (CID 72712240) is N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide is CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide?

The InChIKey is XKRMYMPCOSXJLO-MYUTVYAHSA-N. The full InChI is InChI=1S/C36H48ClN9O6S/c1-2-3-7-26(30(39)47)43-32(49)27(8-4-5-18-38)45-33(50)28(9-6-19-42-35(40)41)44-31(48)24-14-10-22(11-15-24)20-29-34(51)46(36(52)53-29)21-23-12-16-25(37)17-13-23/h10-17,20,26-28H,2-9,18-19,21,38H2,1H3,(H2,39,47)(H,43,49)(H,44,48)(H,45,50)(H4,40,41,42)/b29-20-/t26-,27-,28-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide?

N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide has a molecular weight of 770.36 g/mol, XLogP of 2.50, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide is sourced from PubChem (CID 72712240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).