(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid

C41H52N4O8 — CID 11297127

IUPAC(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid
SMILESC[C@@H](CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)CC(=O)N[C@H](CC(=O)O)Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H52N4O8/c1-27(43-40(51)52-26-35-33-19-10-8-17-31(33)32-18-9-11-20-34(32)35)22-36(46)44-29(16-12-13-21-42-39(50)53-41(2,3)4)24-37(47)45-30(25-38(48)49)23-28-14-6-5-7-15-28/h5-11,14-15,17-20,27,29-30,35H,12-13,16,21-26H2,1-4H3,(H,42,50)(H,43,51)(H,44,46)(H,45,47)(H,48,49)/t27-,29-,30-/m0/s1
InChIKeyBDMCLIMWAZOKSL-BKHJTQGXSA-N
MW728.89 g/mol
LogP6.08
Rot. Bonds18

About (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid

(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid (PubChem CID 11297127) has the molecular formula C41H52N4O8 and a molecular weight of 728.89 g/mol. Its IUPAC name is (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid
PubChem CID11297127
Molecular FormulaC41H52N4O8
Molecular Weight728.89 g/mol
Exact Mass728.38
IUPAC Name(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid
SMILESC[C@@H](CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)CC(=O)N[C@H](CC(=O)O)Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H52N4O8/c1-27(43-40(51)52-26-35-33-19-10-8-17-31(33)32-18-9-11-20-34(32)35)22-36(46)44-29(16-12-13-21-42-39(50)53-41(2,3)4)24-37(47)45-30(25-38(48)49)23-28-14-6-5-7-15-28/h5-11,14-15,17-20,27,29-30,35H,12-13,16,21-26H2,1-4H3,(H,42,50)(H,43,51)(H,44,46)(H,45,47)(H,48,49)/t27-,29-,30-/m0/s1
InChIKeyBDMCLIMWAZOKSL-BKHJTQGXSA-N
XLogP6.08
TPSA172.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 56.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 91977094
(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid
CID 11329087
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid
CID 129017662
tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate
CID 131733680
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 166789897
(2R,5S)-5-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxo-6-phenylhexanoic acid
CID 158609147
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
tert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate
CID 142457427
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate
CID 18722211

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid (CID 11297127) is (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid is C[C@@H](CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)CC(=O)N[C@H](CC(=O)O)Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is BDMCLIMWAZOKSL-BKHJTQGXSA-N. The full InChI is InChI=1S/C41H52N4O8/c1-27(43-40(51)52-26-35-33-19-10-8-17-31(33)32-18-9-11-20-34(32)35)22-36(46)44-29(16-12-13-21-42-39(50)53-41(2,3)4)24-37(47)45-30(25-38(48)49)23-28-14-6-5-7-15-28/h5-11,14-15,17-20,27,29-30,35H,12-13,16,21-26H2,1-4H3,(H,42,50)(H,43,51)(H,44,46)(H,45,47)(H,48,49)/t27-,29-,30-/m0/s1.
What are the key properties of (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid?
(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 728.89 g/mol, XLogP of 6.08, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 11297127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).