(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

C27H40N4O5 — CID 131720285

IUPAC(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
SMILESCC[C@H](C)[C@H](N)C(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C27H40N4O5/c1-3-20(2)24(28)26(34)31(18-21-8-5-4-6-9-21)25(33)22-10-7-13-30(22)19-23(32)29-14-11-27(12-15-29)35-16-17-36-27/h4-6,8-9,20,22,24H,3,7,10-19,28H2,1-2H3/t20-,22-,24-/m0/s1
InChIKeyQCMQJSAQNRWMBR-SSPYTLHUSA-N
MW500.64 g/mol
LogP1.75
Rot. Bonds8

About (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

(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 (PubChem CID 131720285) has the molecular formula C27H40N4O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131720285
Molecular FormulaC27H40N4O5
Molecular Weight500.64 g/mol
Exact Mass500.30
IUPAC Name(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
SMILESCC[C@H](C)[C@H](N)C(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C27H40N4O5/c1-3-20(2)24(28)26(34)31(18-21-8-5-4-6-9-21)25(33)22-10-7-13-30(22)19-23(32)29-14-11-27(12-15-29)35-16-17-36-27/h4-6,8-9,20,22,24H,3,7,10-19,28H2,1-2H3/t20-,22-,24-/m0/s1
InChIKeyQCMQJSAQNRWMBR-SSPYTLHUSA-N
XLogP1.75
TPSA105.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 131720298
(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 67620062
3-(N-benzylanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109028432
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 87015862
N-[(2R)-2-[benzyl(methyl)amino]propyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 95765261
N-benzyl-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide
CID 113138654
(2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide
CID 67619858
N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]acetamide
CID 94839949
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N-phenylmethanesulfonamide
CID 113153646
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-phenylethylamino)ethanone
CID 108999897

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@H](N)C(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of (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?
The InChIKey is QCMQJSAQNRWMBR-SSPYTLHUSA-N. The full InChI is InChI=1S/C27H40N4O5/c1-3-20(2)24(28)26(34)31(18-21-8-5-4-6-9-21)25(33)22-10-7-13-30(22)19-23(32)29-14-11-27(12-15-29)35-16-17-36-27/h4-6,8-9,20,22,24H,3,7,10-19,28H2,1-2H3/t20-,22-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 500.64 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131720285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).