(2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C38H34N4O4 — CID 170328612

IUPAC(2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESN/C(=N\C(c1ccccc1)c1ccccc1)Nc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C38H34N4O4/c39-37(42-35(26-11-3-1-4-12-26)27-13-5-2-6-14-27)40-28-21-19-25(20-22-28)23-34(36(43)44)41-38(45)46-24-33-31-17-9-7-15-29(31)30-16-8-10-18-32(30)33/h1-22,33-35H,23-24H2,(H,41,45)(H,43,44)(H3,39,40,42)/t34-/m0/s1
InChIKeySWNOSWKRSPYHEF-UMSFTDKQSA-N
MW610.71 g/mol
LogP6.74
Rot. Bonds10

About (2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170328612) has the molecular formula C38H34N4O4 and a molecular weight of 610.71 g/mol. Its IUPAC name is (2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170328612
Molecular FormulaC38H34N4O4
Molecular Weight610.71 g/mol
Exact Mass610.26
IUPAC Name(2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESN/C(=N\C(c1ccccc1)c1ccccc1)Nc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C38H34N4O4/c39-37(42-35(26-11-3-1-4-12-26)27-13-5-2-6-14-27)40-28-21-19-25(20-22-28)23-34(36(43)44)41-38(45)46-24-33-31-17-9-7-15-29(31)30-16-8-10-18-32(30)33/h1-22,33-35H,23-24H2,(H,41,45)(H,43,44)(H3,39,40,42)/t34-/m0/s1
InChIKeySWNOSWKRSPYHEF-UMSFTDKQSA-N
XLogP6.74
TPSA126.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic 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

(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 172641454
(2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 137460121
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]propanoic acid
CID 172529810
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972
CID 175564084
CID 175564084
(2S)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15138220
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 4712502
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid
CID 53487140
ethane;(2R)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91238518
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170328612) is (2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is N/C(=N\C(c1ccccc1)c1ccccc1)Nc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is SWNOSWKRSPYHEF-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H34N4O4/c39-37(42-35(26-11-3-1-4-12-26)27-13-5-2-6-14-27)40-28-21-19-25(20-22-28)23-34(36(43)44)41-38(45)46-24-33-31-17-9-7-15-29(31)30-16-8-10-18-32(30)33/h1-22,33-35H,23-24H2,(H,41,45)(H,43,44)(H3,39,40,42)/t34-/m0/s1.
What are the key properties of (2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 610.71 g/mol, XLogP of 6.74, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170328612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).