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-(2-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide

C39H53N9O6S — CID 122184866

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-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide (PubChem CID 122184866) has the molecular formula C39H53N9O6S and a molecular weight of 775.98 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-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide
• PubChem CID: 122184866
• Molecular Formula: C39H53N9O6S
• Molecular Weight: 775.98 g/mol
• Exact Mass: 775.38
• 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-(2-cyclohexylethyl)-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(CCC3CCCCC3)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C39H53N9O6S/c40-21-8-7-14-29(36(52)47-32(33(41)49)27-12-5-2-6-13-27)46-35(51)30(15-9-22-44-38(42)43)45-34(50)28-18-16-26(17-19-28)24-31-37(53)48(39(54)55-31)23-20-25-10-3-1-4-11-25/h2,5-6,12-13,16-19,24-25,29-30,32H,1,3-4,7-11,14-15,20-23,40H2,(H2,41,49)(H,45,50)(H,46,51)(H,47,52)(H4,42,43,44)/b31-24-/t29-,30-,32-/m0/s1
• InChIKey: AWIXSRRWIZEAKH-MBACJRCFSA-N
• XLogP: 2.80
• TPSA: 258.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.98
LogP ≤ 5	2.80
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-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide (CID 122184866) 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-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-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(CCC3CCCCC3)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-(2-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide?

The InChIKey is AWIXSRRWIZEAKH-MBACJRCFSA-N. The full InChI is InChI=1S/C39H53N9O6S/c40-21-8-7-14-29(36(52)47-32(33(41)49)27-12-5-2-6-13-27)46-35(51)30(15-9-22-44-38(42)43)45-34(50)28-18-16-26(17-19-28)24-31-37(53)48(39(54)55-31)23-20-25-10-3-1-4-11-25/h2,5-6,12-13,16-19,24-25,29-30,32H,1,3-4,7-11,14-15,20-23,40H2,(H2,41,49)(H,45,50)(H,46,51)(H,47,52)(H4,42,43,44)/b31-24-/t29-,30-,32-/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-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide has a molecular weight of 775.98 g/mol, XLogP of 2.80, 20 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-(2-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide is sourced from PubChem (CID 122184866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).