methyl 5-[[(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoate

C35H49N5O10 — CID 164741029

About methyl 5-[[(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoate

methyl 5-[[(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoate (PubChem CID 164741029) has the molecular formula C35H49N5O10 and a molecular weight of 699.80 g/mol. Its IUPAC name is methyl 5-[[(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 5-[[(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoate
• PubChem CID: 164741029
• Molecular Formula: C35H49N5O10
• Molecular Weight: 699.80 g/mol
• Exact Mass: 699.35
• IUPAC Name: methyl 5-[[(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoate
• SMILES: COC(=O)c1cc(NCCC[C@H](NC(=O)OCc2ccccc2)C(=O)OC)ccc1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C35H49N5O10/c1-21(2)28(40-34(46)50-35(4,5)6)30(42)37-22(3)29(41)38-26-17-16-24(19-25(26)31(43)47-7)36-18-12-15-27(32(44)48-8)39-33(45)49-20-23-13-10-9-11-14-23/h9-11,13-14,16-17,19,21-22,27-28,36H,12,15,18,20H2,1-8H3,(H,37,42)(H,38,41)(H,39,45)(H,40,46)/t22-,27-,28-/m0/s1
• InChIKey: ZWQQSWPWXGNICY-FAQZDJIUSA-N
• XLogP: 4.13
• TPSA: 199.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.80
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoate?

The IUPAC name of methyl 5-[[(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoate (CID 164741029) is methyl 5-[[(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoate.

What is the SMILES notation for methyl 5-[[(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoate?

The canonical SMILES for methyl 5-[[(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoate is COC(=O)c1cc(NCCC[C@H](NC(=O)OCc2ccccc2)C(=O)OC)ccc1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of methyl 5-[[(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoate?

The InChIKey is ZWQQSWPWXGNICY-FAQZDJIUSA-N. The full InChI is InChI=1S/C35H49N5O10/c1-21(2)28(40-34(46)50-35(4,5)6)30(42)37-22(3)29(41)38-26-17-16-24(19-25(26)31(43)47-7)36-18-12-15-27(32(44)48-8)39-33(45)49-20-23-13-10-9-11-14-23/h9-11,13-14,16-17,19,21-22,27-28,36H,12,15,18,20H2,1-8H3,(H,37,42)(H,38,41)(H,39,45)(H,40,46)/t22-,27-,28-/m0/s1.

What are the key properties of methyl 5-[[(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoate?

methyl 5-[[(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoate has a molecular weight of 699.80 g/mol, XLogP of 4.13, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoate is sourced from PubChem (CID 164741029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).