benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-acetamidoacetyl)-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

C38H57N9O7 — CID 69049453

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-acetamidoacetyl)-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-acetamidoacetyl)-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (PubChem CID 69049453) has the molecular formula C38H57N9O7 and a molecular weight of 751.93 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-acetamidoacetyl)-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-acetamidoacetyl)-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
• PubChem CID: 69049453
• Molecular Formula: C38H57N9O7
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.44
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-acetamidoacetyl)-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
• SMILES: CC(=O)NCC(=O)N(C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C38H57N9O7/c1-24(2)19-30(44-35(51)29(17-12-18-42-37(40)41)46-38(53)54-23-28-15-10-7-11-16-28)36(52)45-31(25(3)4)22-47(33(49)21-43-26(5)48)32(34(39)50)20-27-13-8-6-9-14-27/h6-11,13-16,24-25,29-32H,12,17-23H2,1-5H3,(H2,39,50)(H,43,48)(H,44,51)(H,45,52)(H,46,53)(H4,40,41,42)/t29-,30-,31+,32-/m0/s1
• InChIKey: GQQAAMMNMYHXJB-IHZBLBIESA-N
• XLogP: 1.07
• TPSA: 253.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	7
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 benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-acetamidoacetyl)-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-acetamidoacetyl)-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (CID 69049453) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-acetamidoacetyl)-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-acetamidoacetyl)-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-acetamidoacetyl)-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is CC(=O)NCC(=O)N(C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-acetamidoacetyl)-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The InChIKey is GQQAAMMNMYHXJB-IHZBLBIESA-N. The full InChI is InChI=1S/C38H57N9O7/c1-24(2)19-30(44-35(51)29(17-12-18-42-37(40)41)46-38(53)54-23-28-15-10-7-11-16-28)36(52)45-31(25(3)4)22-47(33(49)21-43-26(5)48)32(34(39)50)20-27-13-8-6-9-14-27/h6-11,13-16,24-25,29-32H,12,17-23H2,1-5H3,(H2,39,50)(H,43,48)(H,44,51)(H,45,52)(H,46,53)(H4,40,41,42)/t29-,30-,31+,32-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-acetamidoacetyl)-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-acetamidoacetyl)-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 751.93 g/mol, XLogP of 1.07, 22 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-acetamidoacetyl)-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 69049453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).