(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide

C29H39N3O6 — CID 67620062

IUPAC(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](N)C(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C29H39N3O6/c1-6-19(2)27(30)29(35)32(17-20-11-8-7-9-12-20)28(34)22-13-10-14-31(22)18-23(33)26-24(37-4)15-21(36-3)16-25(26)38-5/h7-9,11-12,15-16,19,22,27H,6,10,13-14,17-18,30H2,1-5H3/t19-,22-,27-/m0/s1
InChIKeyOVPNTTCJANJCSR-JNMBUGSCSA-N
MW525.65 g/mol
LogP3.29
Rot. Bonds12

About (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 67620062) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID67620062
Molecular FormulaC29H39N3O6
Molecular Weight525.65 g/mol
Exact Mass525.28
IUPAC Name(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](N)C(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C29H39N3O6/c1-6-19(2)27(30)29(35)32(17-20-11-8-7-9-12-20)28(34)22-13-10-14-31(22)18-23(33)26-24(37-4)15-21(36-3)16-25(26)38-5/h7-9,11-12,15-16,19,22,27H,6,10,13-14,17-18,30H2,1-5H3/t19-,22-,27-/m0/s1
InChIKeyOVPNTTCJANJCSR-JNMBUGSCSA-N
XLogP3.29
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 131720298
(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67619661
[(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate
CID 131720294
(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 131720285
(2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 67619248
N-benzyl-N-ethyl-2,4,6-trimethoxybenzamide
CID 110764638
(2S)-N-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67621202
2-amino-N-benzyl-N-ethyl-3-methylpentanamide;hydrochloride
CID 119674320
(2S)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-1-[2-(furan-2-yl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 163884051
(2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide
CID 67619858
2-piperidin-1-yl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 93191529
2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid
CID 119358457

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide (CID 67620062) is (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](N)C(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)c1c(OC)cc(OC)cc1OC.
What is the InChIKey of (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is OVPNTTCJANJCSR-JNMBUGSCSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-6-19(2)27(30)29(35)32(17-20-11-8-7-9-12-20)28(34)22-13-10-14-31(22)18-23(33)26-24(37-4)15-21(36-3)16-25(26)38-5/h7-9,11-12,15-16,19,22,27H,6,10,13-14,17-18,30H2,1-5H3/t19-,22-,27-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 3.29, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67620062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).