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

C30H45N9O6S — CID 72712873

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-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-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 72712873) has the molecular formula C30H45N9O6S and a molecular weight of 659.81 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-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-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide
• PubChem CID: 72712873
• Molecular Formula: C30H45N9O6S
• Molecular Weight: 659.81 g/mol
• Exact Mass: 659.32
• 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-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(C)C2=O)cc1)C(N)=O
• InChI: InChI=1S/C30H45N9O6S/c1-3-4-8-20(24(32)40)36-26(42)21(9-5-6-15-31)38-27(43)22(10-7-16-35-29(33)34)37-25(41)19-13-11-18(12-14-19)17-23-28(44)39(2)30(45)46-23/h11-14,17,20-22H,3-10,15-16,31H2,1-2H3,(H2,32,40)(H,36,42)(H,37,41)(H,38,43)(H4,33,34,35)/b23-17-/t20-,21-,22-/m0/s1
• InChIKey: NLHBZHZELGURKN-FTPPVBHVSA-N
• XLogP: 0.28
• TPSA: 258.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.81
LogP ≤ 5	0.28
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-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-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide (CID 72712873) 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-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-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-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(C)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-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide?

The InChIKey is NLHBZHZELGURKN-FTPPVBHVSA-N. The full InChI is InChI=1S/C30H45N9O6S/c1-3-4-8-20(24(32)40)36-26(42)21(9-5-6-15-31)38-27(43)22(10-7-16-35-29(33)34)37-25(41)19-13-11-18(12-14-19)17-23-28(44)39(2)30(45)46-23/h11-14,17,20-22H,3-10,15-16,31H2,1-2H3,(H2,32,40)(H,36,42)(H,37,41)(H,38,43)(H4,33,34,35)/b23-17-/t20-,21-,22-/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-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-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide has a molecular weight of 659.81 g/mol, XLogP of 0.28, 19 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-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide is sourced from PubChem (CID 72712873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).