(4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid

C42H53N5O10 — CID 58671512

About (4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid

(4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid (PubChem CID 58671512) has the molecular formula C42H53N5O10 and a molecular weight of 787.91 g/mol. Its IUPAC name is (4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
• PubChem CID: 58671512
• Molecular Formula: C42H53N5O10
• Molecular Weight: 787.91 g/mol
• Exact Mass: 787.38
• IUPAC Name: (4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
• SMILES: CC(C)(C)OC(=O)NCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C42H53N5O10/c1-41(2,3)56-38(52)43-22-21-34(47-40(54)57-42(4,5)6)37(51)45-24-27-17-15-26(16-18-27)23-44-36(50)33(19-20-35(48)49)46-39(53)55-25-32-30-13-9-7-11-28(30)29-12-8-10-14-31(29)32/h7-18,32-34H,19-25H2,1-6H3,(H,43,52)(H,44,50)(H,45,51)(H,46,53)(H,47,54)(H,48,49)/t33-,34+/m0/s1
• InChIKey: RNXNUSKKRVKKQN-SZAHLOSFSA-N
• XLogP: 5.50
• TPSA: 210.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.91
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid (CID 58671512) is (4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid is CC(C)(C)OC(=O)NCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of (4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?

The InChIKey is RNXNUSKKRVKKQN-SZAHLOSFSA-N. The full InChI is InChI=1S/C42H53N5O10/c1-41(2,3)56-38(52)43-22-21-34(47-40(54)57-42(4,5)6)37(51)45-24-27-17-15-26(16-18-27)23-44-36(50)33(19-20-35(48)49)46-39(53)55-25-32-30-13-9-7-11-28(30)29-12-8-10-14-31(29)32/h7-18,32-34H,19-25H2,1-6H3,(H,43,52)(H,44,50)(H,45,51)(H,46,53)(H,47,54)(H,48,49)/t33-,34+/m0/s1.

What are the key properties of (4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?

(4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid has a molecular weight of 787.91 g/mol, XLogP of 5.50, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 58671512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).