benzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate

C32H51N3O6 — CID 59680916

IUPACbenzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC[C@H](C)[C@@H](N)[C@@H](O)CC(=O)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C32H51N3O6/c1-7-22(6)29(33)28(37)18-24(36)17-25(21(4)5)30(38)34-26(16-20(2)3)31(39)35-15-11-14-27(35)32(40)41-19-23-12-9-8-10-13-23/h8-10,12-13,20-22,25-29,37H,7,11,14-19,33H2,1-6H3,(H,34,38)/t22-,25-,26-,27-,28-,29+/m0/s1
InChIKeyVOHGFOGTVPBOJO-MRSRQLPNSA-N
MW573.78 g/mol
LogP3.61
Rot. Bonds16

About benzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate (PubChem CID 59680916) has the molecular formula C32H51N3O6 and a molecular weight of 573.78 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
PubChem CID59680916
Molecular FormulaC32H51N3O6
Molecular Weight573.78 g/mol
Exact Mass573.38
IUPAC Namebenzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC[C@H](C)[C@@H](N)[C@@H](O)CC(=O)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C32H51N3O6/c1-7-22(6)29(33)28(37)18-24(36)17-25(21(4)5)30(38)34-26(16-20(2)3)31(39)35-15-11-14-27(35)32(40)41-19-23-12-9-8-10-13-23/h8-10,12-13,20-22,25-29,37H,7,11,14-19,33H2,1-6H3,(H,34,38)/t22-,25-,26-,27-,28-,29+/m0/s1
InChIKeyVOHGFOGTVPBOJO-MRSRQLPNSA-N
XLogP3.61
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.78
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate 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

[(3S,4R,5S)-3-hydroxy-5-methyl-1-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]oxy-1-oxoheptan-4-yl]azanium
CID 59680863
benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 59680828
benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate
CID 59680886
[(3S,4R,5S)-3-hydroxy-5-methyl-1-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]oxy-1-oxoheptan-4-yl]-oxoazanium
CID 59649253
(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10365511
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225
benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 141451929
benzyl (2R)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 162304517
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate (CID 59680916) is benzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate is CC[C@H](C)[C@@H](N)[C@@H](O)CC(=O)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is VOHGFOGTVPBOJO-MRSRQLPNSA-N. The full InChI is InChI=1S/C32H51N3O6/c1-7-22(6)29(33)28(37)18-24(36)17-25(21(4)5)30(38)34-26(16-20(2)3)31(39)35-15-11-14-27(35)32(40)41-19-23-12-9-8-10-13-23/h8-10,12-13,20-22,25-29,37H,7,11,14-19,33H2,1-6H3,(H,34,38)/t22-,25-,26-,27-,28-,29+/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 573.78 g/mol, XLogP of 3.61, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59680916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).