(3,3-difluorocyclobutyl) N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-propanoylamino]hexan-3-yl]carbamate

C20H31F2N3O5 — CID 167692015

IUPAC(3,3-difluorocyclobutyl) N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-propanoylamino]hexan-3-yl]carbamate
SMILESCCC(=O)N(CC(=O)[C@H](CC(C)C)NC(=O)OC1CC(F)(F)C1)C[C@@H]1CCNC1=O
InChIInChI=1S/C20H31F2N3O5/c1-4-17(27)25(10-13-5-6-23-18(13)28)11-16(26)15(7-12(2)3)24-19(29)30-14-8-20(21,22)9-14/h12-15H,4-11H2,1-3H3,(H,23,28)(H,24,29)/t13-,15-/m0/s1
InChIKeyDZVGZUNFYLUYPE-ZFWWWQNUSA-N
MW431.48 g/mol
LogP1.87
Rot. Bonds10

About (3,3-difluorocyclobutyl) N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-propanoylamino]hexan-3-yl]carbamate

(3,3-difluorocyclobutyl) N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-propanoylamino]hexan-3-yl]carbamate (PubChem CID 167692015) has the molecular formula C20H31F2N3O5 and a molecular weight of 431.48 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl) N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-propanoylamino]hexan-3-yl]carbamate.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl) N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-propanoylamino]hexan-3-yl]carbamate
PubChem CID167692015
Molecular FormulaC20H31F2N3O5
Molecular Weight431.48 g/mol
Exact Mass431.22
IUPAC Name(3,3-difluorocyclobutyl) N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-propanoylamino]hexan-3-yl]carbamate
SMILESCCC(=O)N(CC(=O)[C@H](CC(C)C)NC(=O)OC1CC(F)(F)C1)C[C@@H]1CCNC1=O
InChIInChI=1S/C20H31F2N3O5/c1-4-17(27)25(10-13-5-6-23-18(13)28)11-16(26)15(7-12(2)3)24-19(29)30-14-8-20(21,22)9-14/h12-15H,4-11H2,1-3H3,(H,23,28)(H,24,29)/t13-,15-/m0/s1
InChIKeyDZVGZUNFYLUYPE-ZFWWWQNUSA-N
XLogP1.87
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate
CID 165384466
(4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 169081621
tert-butyl N-[2-oxo-3-[(2-oxopyrrolidin-3-yl)methyl-propanoylamino]propyl]carbamate
CID 165399236
(4-propylcyclohexyl) N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate
CID 175392202
4,5-dichloro-N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-prop-2-enoylamino]hexan-3-yl]thiophene-2-carboxamide
CID 165384408
(4-butylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CID 154699460
N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide
CID 165384347
1-hydroxy-2-[[4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 166771677
S-benzyl N-[(3S)-3-amino-5-methyl-2-oxohexyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2,2,2-trifluoroacetic acid
CID 175781668
2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 166771748
methyl (2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158532363
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]-2-propanoylhydrazinyl]pentan-2-yl]-1H-indole-2-carboxamide
CID 167534112

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl) N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-propanoylamino]hexan-3-yl]carbamate?
The IUPAC name of (3,3-difluorocyclobutyl) N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-propanoylamino]hexan-3-yl]carbamate (CID 167692015) is (3,3-difluorocyclobutyl) N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-propanoylamino]hexan-3-yl]carbamate.
What is the SMILES notation for (3,3-difluorocyclobutyl) N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-propanoylamino]hexan-3-yl]carbamate?
The canonical SMILES for (3,3-difluorocyclobutyl) N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-propanoylamino]hexan-3-yl]carbamate is CCC(=O)N(CC(=O)[C@H](CC(C)C)NC(=O)OC1CC(F)(F)C1)C[C@@H]1CCNC1=O.
What is the InChIKey of (3,3-difluorocyclobutyl) N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-propanoylamino]hexan-3-yl]carbamate?
The InChIKey is DZVGZUNFYLUYPE-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H31F2N3O5/c1-4-17(27)25(10-13-5-6-23-18(13)28)11-16(26)15(7-12(2)3)24-19(29)30-14-8-20(21,22)9-14/h12-15H,4-11H2,1-3H3,(H,23,28)(H,24,29)/t13-,15-/m0/s1.
What are the key properties of (3,3-difluorocyclobutyl) N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-propanoylamino]hexan-3-yl]carbamate?
(3,3-difluorocyclobutyl) N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-propanoylamino]hexan-3-yl]carbamate has a molecular weight of 431.48 g/mol, XLogP of 1.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl) N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-propanoylamino]hexan-3-yl]carbamate is sourced from PubChem (CID 167692015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).