(2S)-1-[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide

C38H55N9O7S — CID 10395457

About (2S)-1-[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide

(2S)-1-[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide (PubChem CID 10395457) has the molecular formula C38H55N9O7S and a molecular weight of 781.98 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide
• PubChem CID: 10395457
• Molecular Formula: C38H55N9O7S
• Molecular Weight: 781.98 g/mol
• Exact Mass: 781.39
• IUPAC Name: (2S)-1-[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide
• SMILES: CC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@H](CC1CCCCC1)C(=O)N1CC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C38H55N9O7S/c1-23(48)43-30(22-27-10-7-19-55-27)35(52)46-31(21-24-8-3-2-4-9-24)37(54)47-18-16-32(47)36(53)45-29(20-25-12-14-26(49)15-13-25)34(51)44-28(33(39)50)11-5-6-17-42-38(40)41/h7,10,12-15,19,24,28-32,49H,2-6,8-9,11,16-18,20-22H2,1H3,(H2,39,50)(H,43,48)(H,44,51)(H,45,53)(H,46,52)(H4,40,41,42)/t28-,29+,30-,31+,32-/m0/s1
• InChIKey: OYMZKDUOUTUPLC-YTSIGKGGSA-N
• XLogP: 0.70
• TPSA: 264.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.98
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	8
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide (CID 10395457) is (2S)-1-[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide is CC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@H](CC1CCCCC1)C(=O)N1CC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN=C(N)N)C(N)=O.

What is the InChIKey of (2S)-1-[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide?

The InChIKey is OYMZKDUOUTUPLC-YTSIGKGGSA-N. The full InChI is InChI=1S/C38H55N9O7S/c1-23(48)43-30(22-27-10-7-19-55-27)35(52)46-31(21-24-8-3-2-4-9-24)37(54)47-18-16-32(47)36(53)45-29(20-25-12-14-26(49)15-13-25)34(51)44-28(33(39)50)11-5-6-17-42-38(40)41/h7,10,12-15,19,24,28-32,49H,2-6,8-9,11,16-18,20-22H2,1H3,(H2,39,50)(H,43,48)(H,44,51)(H,45,53)(H,46,52)(H4,40,41,42)/t28-,29+,30-,31+,32-/m0/s1.

What are the key properties of (2S)-1-[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide?

(2S)-1-[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide has a molecular weight of 781.98 g/mol, XLogP of 0.70, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide is sourced from PubChem (CID 10395457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).