tert-butyl (4S)-4-[[(2S)-6-[[(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-9-(phenylmethoxycarbonylamino)nonanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate

C47H71FN4O9 — CID 157150755

About tert-butyl (4S)-4-[[(2S)-6-[[(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-9-(phenylmethoxycarbonylamino)nonanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate

tert-butyl (4S)-4-[[(2S)-6-[[(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-9-(phenylmethoxycarbonylamino)nonanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate (PubChem CID 157150755) has the molecular formula C47H71FN4O9 and a molecular weight of 855.10 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(2S)-6-[[(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-9-(phenylmethoxycarbonylamino)nonanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[(2S)-6-[[(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-9-(phenylmethoxycarbonylamino)nonanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate
• PubChem CID: 157150755
• Molecular Formula: C47H71FN4O9
• Molecular Weight: 855.10 g/mol
• Exact Mass: 854.52
• IUPAC Name: tert-butyl (4S)-4-[[(2S)-6-[[(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-9-(phenylmethoxycarbonylamino)nonanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@@H](CC(=O)CCCCCNC(=O)OCc1ccccc1)Cc1ccc(F)cc1)C(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C47H71FN4O9/c1-45(2,3)39(26-27-40(54)60-46(4,5)6)52-43(57)51-38(42(56)61-47(7,8)9)21-15-17-28-49-41(55)35(30-33-22-24-36(48)25-23-33)31-37(53)20-14-11-16-29-50-44(58)59-32-34-18-12-10-13-19-34/h10,12-13,18-19,22-25,35,38-39H,11,14-17,20-21,26-32H2,1-9H3,(H,49,55)(H,50,58)(H2,51,52,57)/t35-,38+,39+/m1/s1
• InChIKey: MDTUMSVHQGZMAO-QFBHKPDYSA-N
• XLogP: 8.26
• TPSA: 178.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.10
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 tert-butyl (4S)-4-[[(2S)-6-[[(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-9-(phenylmethoxycarbonylamino)nonanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate?

The IUPAC name of tert-butyl (4S)-4-[[(2S)-6-[[(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-9-(phenylmethoxycarbonylamino)nonanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate (CID 157150755) is tert-butyl (4S)-4-[[(2S)-6-[[(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-9-(phenylmethoxycarbonylamino)nonanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate.

What is the SMILES notation for tert-butyl (4S)-4-[[(2S)-6-[[(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-9-(phenylmethoxycarbonylamino)nonanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate?

The canonical SMILES for tert-butyl (4S)-4-[[(2S)-6-[[(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-9-(phenylmethoxycarbonylamino)nonanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@@H](CC(=O)CCCCCNC(=O)OCc1ccccc1)Cc1ccc(F)cc1)C(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl (4S)-4-[[(2S)-6-[[(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-9-(phenylmethoxycarbonylamino)nonanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate?

The InChIKey is MDTUMSVHQGZMAO-QFBHKPDYSA-N. The full InChI is InChI=1S/C47H71FN4O9/c1-45(2,3)39(26-27-40(54)60-46(4,5)6)52-43(57)51-38(42(56)61-47(7,8)9)21-15-17-28-49-41(55)35(30-33-22-24-36(48)25-23-33)31-37(53)20-14-11-16-29-50-44(58)59-32-34-18-12-10-13-19-34/h10,12-13,18-19,22-25,35,38-39H,11,14-17,20-21,26-32H2,1-9H3,(H,49,55)(H,50,58)(H2,51,52,57)/t35-,38+,39+/m1/s1.

What are the key properties of tert-butyl (4S)-4-[[(2S)-6-[[(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-9-(phenylmethoxycarbonylamino)nonanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate?

tert-butyl (4S)-4-[[(2S)-6-[[(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-9-(phenylmethoxycarbonylamino)nonanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate has a molecular weight of 855.10 g/mol, XLogP of 8.26, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[(2S)-6-[[(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-9-(phenylmethoxycarbonylamino)nonanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate is sourced from PubChem (CID 157150755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).