N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide

C18H31N5O4 — CID 70109005

IUPACN-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide
SMILESCC1CCC(=O)NC1C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C18H31N5O4/c1-11-7-8-14(24)22-15(11)17(26)21-12(5-2-3-9-19)18(27)23-10-4-6-13(23)16(20)25/h11-13,15H,2-10,19H2,1H3,(H2,20,25)(H,21,26)(H,22,24)/t11?,12-,13-,15?/m0/s1
InChIKeySJXQJISDLQZUJY-FMPXUHTOSA-N
MW381.48 g/mol
LogP-1.01
Rot. Bonds8

About N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide

N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide (PubChem CID 70109005) has the molecular formula C18H31N5O4 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide
PubChem CID70109005
Molecular FormulaC18H31N5O4
Molecular Weight381.48 g/mol
Exact Mass381.24
IUPAC NameN-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide
SMILESCC1CCC(=O)NC1C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C18H31N5O4/c1-11-7-8-14(24)22-15(11)17(26)21-12(5-2-3-9-19)18(27)23-10-4-6-13(23)16(20)25/h11-13,15H,2-10,19H2,1H3,(H2,20,25)(H,21,26)(H,22,24)/t11?,12-,13-,15?/m0/s1
InChIKeySJXQJISDLQZUJY-FMPXUHTOSA-N
XLogP-1.01
TPSA147.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide
CID 54241739
(2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide
CID 22846126
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
(2S)-N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-2-yl]-6-oxopiperidine-2-carboxamide
CID 10384280
(4S)-5-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoate
CID 7408204
(2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide
CID 58843276
1-(5-amino-2-methylpentanoyl)pyrrolidine-2-carboxamide
CID 104683570
6-amino-2-[[1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18489354
N-[1-(2-carbamoylpyrrolidin-1-yl)-4-(1,2-dihydroimidazol-3-yl)-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 69257405
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 175769181
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide
CID 22846155
1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18221079

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide?
The IUPAC name of N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide (CID 70109005) is N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide?
The canonical SMILES for N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide is CC1CCC(=O)NC1C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide?
The InChIKey is SJXQJISDLQZUJY-FMPXUHTOSA-N. The full InChI is InChI=1S/C18H31N5O4/c1-11-7-8-14(24)22-15(11)17(26)21-12(5-2-3-9-19)18(27)23-10-4-6-13(23)16(20)25/h11-13,15H,2-10,19H2,1H3,(H2,20,25)(H,21,26)(H,22,24)/t11?,12-,13-,15?/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide?
N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide has a molecular weight of 381.48 g/mol, XLogP of -1.01, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide is sourced from PubChem (CID 70109005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).