(2S)-N-[(2R)-1-[[(2R)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2S)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide

C38H61N11O6 — CID 73346850

About (2S)-N-[(2R)-1-[[(2R)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2S)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide

(2S)-N-[(2R)-1-[[(2R)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2S)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide (PubChem CID 73346850) has the molecular formula C38H61N11O6 and a molecular weight of 767.98 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[[(2R)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2S)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-[[(2R)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2S)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide
• PubChem CID: 73346850
• Molecular Formula: C38H61N11O6
• Molecular Weight: 767.98 g/mol
• Exact Mass: 767.48
• IUPAC Name: (2S)-N-[(2R)-1-[[(2R)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2S)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide
• SMILES: NC(=O)[C@@H](CCCCN=C(N)N)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCN1C(=O)[C@H](CC1CCCCC1)NC(=O)C1CCC(CN=C(N)N)CC1
• InChI: InChI=1S/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/t25?,26?,28-,29-,30+,31+/m1/s1
• InChIKey: PCCHJIAHIWBHDQ-XKERUTPDSA-N
• XLogP: -0.03
• TPSA: 299.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.98
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[[(2R)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2S)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2R)-1-[[(2R)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2S)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide (CID 73346850) is (2S)-N-[(2R)-1-[[(2R)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2S)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R)-1-[[(2R)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2S)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R)-1-[[(2R)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2S)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide is NC(=O)[C@@H](CCCCN=C(N)N)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCN1C(=O)[C@H](CC1CCCCC1)NC(=O)C1CCC(CN=C(N)N)CC1.

What is the InChIKey of (2S)-N-[(2R)-1-[[(2R)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2S)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide?

The InChIKey is PCCHJIAHIWBHDQ-XKERUTPDSA-N. The full InChI is InChI=1S/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/t25?,26?,28-,29-,30+,31+/m1/s1.

What are the key properties of (2S)-N-[(2R)-1-[[(2R)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2S)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide?

(2S)-N-[(2R)-1-[[(2R)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2S)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide has a molecular weight of 767.98 g/mol, XLogP of -0.03, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-[[(2R)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2S)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide is sourced from PubChem (CID 73346850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).