(2S)-N-[(1S)-2-[(3aS,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C27H42N4O2 — CID 53325387

IUPAC(2S)-N-[(1S)-2-[(3aS,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CN(CCc3ccccc3)CC[C@H]21)C1CCCCC1
InChIInChI=1S/C27H42N4O2/c1-20(28-2)26(32)29-25(22-11-7-4-8-12-22)27(33)31-18-14-23-19-30(17-15-24(23)31)16-13-21-9-5-3-6-10-21/h3,5-6,9-10,20,22-25,28H,4,7-8,11-19H2,1-2H3,(H,29,32)/t20-,23-,24+,25-/m0/s1
InChIKeyDLXZVKWMYKRVCU-OXCBMLQPSA-N
MW454.66 g/mol
LogP2.82
Rot. Bonds8

About (2S)-N-[(1S)-2-[(3aS,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(3aS,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 53325387) has the molecular formula C27H42N4O2 and a molecular weight of 454.66 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(3aS,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(3aS,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID53325387
Molecular FormulaC27H42N4O2
Molecular Weight454.66 g/mol
Exact Mass454.33
IUPAC Name(2S)-N-[(1S)-2-[(3aS,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CN(CCc3ccccc3)CC[C@H]21)C1CCCCC1
InChIInChI=1S/C27H42N4O2/c1-20(28-2)26(32)29-25(22-11-7-4-8-12-22)27(33)31-18-14-23-19-30(17-15-24(23)31)16-13-21-9-5-3-6-10-21/h3,5-6,9-10,20,22-25,28H,4,7-8,11-19H2,1-2H3,(H,29,32)/t20-,23-,24+,25-/m0/s1
InChIKeyDLXZVKWMYKRVCU-OXCBMLQPSA-N
XLogP2.82
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1S)-2-[(3aS,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-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-[(3aS,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(3aS,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 53325387) is (2S)-N-[(1S)-2-[(3aS,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(3aS,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(3aS,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CN(CCc3ccccc3)CC[C@H]21)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(3aS,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is DLXZVKWMYKRVCU-OXCBMLQPSA-N. The full InChI is InChI=1S/C27H42N4O2/c1-20(28-2)26(32)29-25(22-11-7-4-8-12-22)27(33)31-18-14-23-19-30(17-15-24(23)31)16-13-21-9-5-3-6-10-21/h3,5-6,9-10,20,22-25,28H,4,7-8,11-19H2,1-2H3,(H,29,32)/t20-,23-,24+,25-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(3aS,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(3aS,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 454.66 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(3aS,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 53325387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).