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

C36H47N9O6S — CID 118714535

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

N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-(3-cyclopentyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 118714535) has the molecular formula C36H47N9O6S and a molecular weight of 733.90 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-(3-cyclopentyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-(3-cyclopentyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide
• PubChem CID: 118714535
• Molecular Formula: C36H47N9O6S
• Molecular Weight: 733.90 g/mol
• Exact Mass: 733.34
• IUPAC Name: N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-(3-cyclopentyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(C3CCCC3)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C36H47N9O6S/c37-19-7-6-13-26(33(49)44-29(30(38)46)23-9-2-1-3-10-23)43-32(48)27(14-8-20-41-35(39)40)42-31(47)24-17-15-22(16-18-24)21-28-34(50)45(36(51)52-28)25-11-4-5-12-25/h1-3,9-10,15-18,21,25-27,29H,4-8,11-14,19-20,37H2,(H2,38,46)(H,42,47)(H,43,48)(H,44,49)(H4,39,40,41)/b28-21-/t26-,27-,29-/m0/s1
• InChIKey: KKSLCVVMNIDWME-IZSHNOSSSA-N
• XLogP: 1.77
• TPSA: 258.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.90
LogP ≤ 5	1.77
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-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-(3-cyclopentyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-(3-cyclopentyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide (CID 118714535) is N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-(3-cyclopentyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide.

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

The canonical SMILES for N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-(3-cyclopentyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide is NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(C3CCCC3)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1.

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

The InChIKey is KKSLCVVMNIDWME-IZSHNOSSSA-N. The full InChI is InChI=1S/C36H47N9O6S/c37-19-7-6-13-26(33(49)44-29(30(38)46)23-9-2-1-3-10-23)43-32(48)27(14-8-20-41-35(39)40)42-31(47)24-17-15-22(16-18-24)21-28-34(50)45(36(51)52-28)25-11-4-5-12-25/h1-3,9-10,15-18,21,25-27,29H,4-8,11-14,19-20,37H2,(H2,38,46)(H,42,47)(H,43,48)(H,44,49)(H4,39,40,41)/b28-21-/t26-,27-,29-/m0/s1.

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

N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-(3-cyclopentyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide has a molecular weight of 733.90 g/mol, XLogP of 1.77, 18 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-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-(3-cyclopentyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide is sourced from PubChem (CID 118714535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).