(3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

C35H46N4O7 — CID 167060745

IUPAC(3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)CC(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H46N4O7/c1-7-21(2)30(38(6)34(45)46-20-27-25-15-10-8-13-23(25)24-14-9-11-16-26(24)27)32(43)37-35(4,5)33(44)39-18-12-17-28(39)31(42)36-22(3)19-29(40)41/h8-11,13-16,21-22,27-28,30H,7,12,17-20H2,1-6H3,(H,36,42)(H,37,43)(H,40,41)/t21-,22+,28-,30-/m0/s1
InChIKeyKBYULNVWLUHIRL-VVEQFUGLSA-N
MW634.77 g/mol
LogP4.15
Rot. Bonds12

About (3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

(3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 167060745) has the molecular formula C35H46N4O7 and a molecular weight of 634.77 g/mol. Its IUPAC name is (3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID167060745
Molecular FormulaC35H46N4O7
Molecular Weight634.77 g/mol
Exact Mass634.34
IUPAC Name(3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)CC(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H46N4O7/c1-7-21(2)30(38(6)34(45)46-20-27-25-15-10-8-13-23(25)24-14-9-11-16-26(24)27)32(43)37-35(4,5)33(44)39-18-12-17-28(39)31(42)36-22(3)19-29(40)41/h8-11,13-16,21-22,27-28,30H,7,12,17-20H2,1-6H3,(H,36,42)(H,37,43)(H,40,41)/t21-,22+,28-,30-/m0/s1
InChIKeyKBYULNVWLUHIRL-VVEQFUGLSA-N
XLogP4.15
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.77
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic 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

9H-fluoren-9-ylmethyl (2S)-2-[[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67892308
9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 176948352
(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]butanedioic acid
CID 175747681
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175704313
(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 87827053
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 123448795
(2S)-1-[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175834842
(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 175834844
(4S,5S)-4-[[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
CID 157260917
phenyl (2S)-2-[[(2S)-butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 41374824

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid (CID 167060745) is (3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid is CC[C@H](C)[C@@H](C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)CC(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is KBYULNVWLUHIRL-VVEQFUGLSA-N. The full InChI is InChI=1S/C35H46N4O7/c1-7-21(2)30(38(6)34(45)46-20-27-25-15-10-8-13-23(25)24-14-9-11-16-26(24)27)32(43)37-35(4,5)33(44)39-18-12-17-28(39)31(42)36-22(3)19-29(40)41/h8-11,13-16,21-22,27-28,30H,7,12,17-20H2,1-6H3,(H,36,42)(H,37,43)(H,40,41)/t21-,22+,28-,30-/m0/s1.
What are the key properties of (3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
(3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 634.77 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 167060745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).