[(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C43H61N9O8 — CID 154941152

About [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

[(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 154941152) has the molecular formula C43H61N9O8 and a molecular weight of 832.02 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• PubChem CID: 154941152
• Molecular Formula: C43H61N9O8
• Molecular Weight: 832.02 g/mol
• Exact Mass: 831.46
• IUPAC Name: [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• SMILES: NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)O
• InChI: InChI=1S/C43H61N9O8/c44-36(53)32(14-7-8-16-48-42(59)60-26-28-12-5-2-6-13-28)49-39(56)35(25-43-22-29-18-30(23-43)20-31(19-29)24-43)51-37(54)33(15-9-17-47-40(45)46)50-38(55)34(52-41(57)58)21-27-10-3-1-4-11-27/h1-6,10-13,29-35,52H,7-9,14-26H2,(H2,44,53)(H,48,59)(H,49,56)(H,50,55)(H,51,54)(H,57,58)(H4,45,46,47)/t29?,30?,31?,32-,33+,34-,35-,43?/m0/s1
• InChIKey: PKLXYWXVTSHUMR-BFKZOOEESA-N
• XLogP: 2.56
• TPSA: 282.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.02
LogP ≤ 5	2.56
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)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 154941152) is [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)O.

What is the InChIKey of [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The InChIKey is PKLXYWXVTSHUMR-BFKZOOEESA-N. The full InChI is InChI=1S/C43H61N9O8/c44-36(53)32(14-7-8-16-48-42(59)60-26-28-12-5-2-6-13-28)49-39(56)35(25-43-22-29-18-30(23-43)20-31(19-29)24-43)51-37(54)33(15-9-17-47-40(45)46)50-38(55)34(52-41(57)58)21-27-10-3-1-4-11-27/h1-6,10-13,29-35,52H,7-9,14-26H2,(H2,44,53)(H,48,59)(H,49,56)(H,50,55)(H,51,54)(H,57,58)(H4,45,46,47)/t29?,30?,31?,32-,33+,34-,35-,43?/m0/s1.

What are the key properties of [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

[(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 832.02 g/mol, XLogP of 2.56, 23 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 154941152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).