(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C33H42FN5O2 — CID 45138851

IUPAC(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2NC[C@H](c3cn(Cc4ccccc4)c4cc(F)ccc34)[C@H]21)C1CCCCC1
InChIInChI=1S/C33H42FN5O2/c1-21(35-2)32(40)37-30(23-11-7-4-8-12-23)33(41)39-16-15-28-31(39)26(18-36-28)27-20-38(19-22-9-5-3-6-10-22)29-17-24(34)13-14-25(27)29/h3,5-6,9-10,13-14,17,20-21,23,26,28,30-31,35-36H,4,7-8,11-12,15-16,18-19H2,1-2H3,(H,37,40)/t21-,26+,28+,30-,31+/m0/s1
InChIKeyYGUSRFZFDFCZNV-LJFYZJGBSA-N
MW559.73 g/mol
LogP4.16
Rot. Bonds8

About (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 45138851) has the molecular formula C33H42FN5O2 and a molecular weight of 559.73 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID45138851
Molecular FormulaC33H42FN5O2
Molecular Weight559.73 g/mol
Exact Mass559.33
IUPAC Name(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2NC[C@H](c3cn(Cc4ccccc4)c4cc(F)ccc34)[C@H]21)C1CCCCC1
InChIInChI=1S/C33H42FN5O2/c1-21(35-2)32(40)37-30(23-11-7-4-8-12-23)33(41)39-16-15-28-31(39)26(18-36-28)27-20-38(19-22-9-5-3-6-10-22)29-17-24(34)13-14-25(27)29/h3,5-6,9-10,13-14,17,20-21,23,26,28,30-31,35-36H,4,7-8,11-12,15-16,18-19H2,1-2H3,(H,37,40)/t21-,26+,28+,30-,31+/m0/s1
InChIKeyYGUSRFZFDFCZNV-LJFYZJGBSA-N
XLogP4.16
TPSA78.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.73
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 45138851) is (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2NC[C@H](c3cn(Cc4ccccc4)c4cc(F)ccc34)[C@H]21)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is YGUSRFZFDFCZNV-LJFYZJGBSA-N. The full InChI is InChI=1S/C33H42FN5O2/c1-21(35-2)32(40)37-30(23-11-7-4-8-12-23)33(41)39-16-15-28-31(39)26(18-36-28)27-20-38(19-22-9-5-3-6-10-22)29-17-24(34)13-14-25(27)29/h3,5-6,9-10,13-14,17,20-21,23,26,28,30-31,35-36H,4,7-8,11-12,15-16,18-19H2,1-2H3,(H,37,40)/t21-,26+,28+,30-,31+/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 559.73 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 45138851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).