(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid

C35H34N6O7 — CID 172641454

IUPAC(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESNC(=O)Nc1ccc(C[C@@H](NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C35H34N6O7/c36-33(45)38-22-13-9-20(10-14-22)17-29(31(42)40-30(32(43)44)18-21-11-15-23(16-12-21)39-34(37)46)41-35(47)48-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-16,28-30H,17-19H2,(H,40,42)(H,41,47)(H,43,44)(H3,36,38,45)(H3,37,39,46)/t29-,30-/m1/s1
InChIKeySUHHUNFJEXKSCT-LOYHVIPDSA-N
MW650.69 g/mol
LogP3.93
Rot. Bonds12

About (2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid

(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid (PubChem CID 172641454) has the molecular formula C35H34N6O7 and a molecular weight of 650.69 g/mol. Its IUPAC name is (2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
PubChem CID172641454
Molecular FormulaC35H34N6O7
Molecular Weight650.69 g/mol
Exact Mass650.25
IUPAC Name(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESNC(=O)Nc1ccc(C[C@@H](NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C35H34N6O7/c36-33(45)38-22-13-9-20(10-14-22)17-29(31(42)40-30(32(43)44)18-21-11-15-23(16-12-21)39-34(37)46)41-35(47)48-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-16,28-30H,17-19H2,(H,40,42)(H,41,47)(H,43,44)(H3,36,38,45)(H3,37,39,46)/t29-,30-/m1/s1
InChIKeySUHHUNFJEXKSCT-LOYHVIPDSA-N
XLogP3.93
TPSA214.97 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.69
LogP ≤ 53.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15138220
(2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170328612
(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
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
CID 175564084
CID 175564084
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175922917
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 4712502
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175915425
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid
CID 53487140
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid (CID 172641454) is (2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid is NC(=O)Nc1ccc(C[C@@H](NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.
What is the InChIKey of (2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The InChIKey is SUHHUNFJEXKSCT-LOYHVIPDSA-N. The full InChI is InChI=1S/C35H34N6O7/c36-33(45)38-22-13-9-20(10-14-22)17-29(31(42)40-30(32(43)44)18-21-11-15-23(16-12-21)39-34(37)46)41-35(47)48-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-16,28-30H,17-19H2,(H,40,42)(H,41,47)(H,43,44)(H3,36,38,45)(H3,37,39,46)/t29-,30-/m1/s1.
What are the key properties of (2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid has a molecular weight of 650.69 g/mol, XLogP of 3.93, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 172641454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).