(3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide

C27H40N4O3 — CID 140529617

IUPAC(3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
SMILESCCC(NC)(C(N)=O)[C@@H](C(=O)N1CC[C@H]2CN(CCc3ccccc3)C(=O)[C@H]21)C1CCCCC1
InChIInChI=1S/C27H40N4O3/c1-3-27(29-2,26(28)34)22(20-12-8-5-9-13-20)24(32)31-17-15-21-18-30(25(33)23(21)31)16-14-19-10-6-4-7-11-19/h4,6-7,10-11,20-23,29H,3,5,8-9,12-18H2,1-2H3,(H2,28,34)/t21-,22+,23-,27?/m0/s1
InChIKeyCFRNYWVLRWPXKD-IQIGHWHNSA-N
MW468.64 g/mol
LogP2.34
Rot. Bonds9

About (3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide

(3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide (PubChem CID 140529617) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is (3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide.

Molecular Properties

Compound Name(3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
PubChem CID140529617
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name(3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
SMILESCCC(NC)(C(N)=O)[C@@H](C(=O)N1CC[C@H]2CN(CCc3ccccc3)C(=O)[C@H]21)C1CCCCC1
InChIInChI=1S/C27H40N4O3/c1-3-27(29-2,26(28)34)22(20-12-8-5-9-13-20)24(32)31-17-15-21-18-30(25(33)23(21)31)16-14-19-10-6-4-7-11-19/h4,6-7,10-11,20-23,29H,3,5,8-9,12-18H2,1-2H3,(H2,28,34)/t21-,22+,23-,27?/m0/s1
InChIKeyCFRNYWVLRWPXKD-IQIGHWHNSA-N
XLogP2.34
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide with MolForge

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Related Compounds

(3S)-4-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
CID 140529602
(2S)-N-[(1S)-2-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
CID 11634152
(2R)-N-[(1S)-2-[(3aR,7aS)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11525646
(2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
CID 143118348
(3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
CID 140535374
(2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 59788059
6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbaldehyde
CID 88908781
(5S,8aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione
CID 142708859
(5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione
CID 142708874
(2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride
CID 67380488
(6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 11584828
(2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 53340513

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide?
The IUPAC name of (3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide (CID 140529617) is (3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide.
What is the SMILES notation for (3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide?
The canonical SMILES for (3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide is CCC(NC)(C(N)=O)[C@@H](C(=O)N1CC[C@H]2CN(CCc3ccccc3)C(=O)[C@H]21)C1CCCCC1.
What is the InChIKey of (3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide?
The InChIKey is CFRNYWVLRWPXKD-IQIGHWHNSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-3-27(29-2,26(28)34)22(20-12-8-5-9-13-20)24(32)31-17-15-21-18-30(25(33)23(21)31)16-14-19-10-6-4-7-11-19/h4,6-7,10-11,20-23,29H,3,5,8-9,12-18H2,1-2H3,(H2,28,34)/t21-,22+,23-,27?/m0/s1.
What are the key properties of (3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide?
(3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide has a molecular weight of 468.64 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide is sourced from PubChem (CID 140529617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).