(2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C38H54FN7O4 — CID 143960887

IUPAC(2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2C(=O)C(NC(=O)[C@H](C)NC)C1CCCCC1)=C1CCCCC1
InChIInChI=1S/C38H54FN7O4/c1-22(40-3)35(47)43-32(24-11-7-5-8-12-24)37(49)45-18-17-31-34(45)29(28-20-42-30-19-26(39)15-16-27(28)30)21-46(31)38(50)33(25-13-9-6-10-14-25)44-36(48)23(2)41-4/h15-16,19-20,22-23,25,29,31,33-34,40-42H,5-14,17-18,21H2,1-4H3,(H,43,47)(H,44,48)/t22-,23-,29+,31+,33?,34+/m0/s1
InChIKeyINZYKHWULGQGBT-WLUGEASPSA-N
MW691.89 g/mol
LogP3.82
Rot. Bonds10

About (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 143960887) has the molecular formula C38H54FN7O4 and a molecular weight of 691.89 g/mol. Its IUPAC name is (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID143960887
Molecular FormulaC38H54FN7O4
Molecular Weight691.89 g/mol
Exact Mass691.42
IUPAC Name(2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2C(=O)C(NC(=O)[C@H](C)NC)C1CCCCC1)=C1CCCCC1
InChIInChI=1S/C38H54FN7O4/c1-22(40-3)35(47)43-32(24-11-7-5-8-12-24)37(49)45-18-17-31-34(45)29(28-20-42-30-19-26(39)15-16-27(28)30)21-46(31)38(50)33(25-13-9-6-10-14-25)44-36(48)23(2)41-4/h15-16,19-20,22-23,25,29,31,33-34,40-42H,5-14,17-18,21H2,1-4H3,(H,43,47)(H,44,48)/t22-,23-,29+,31+,33?,34+/m0/s1
InChIKeyINZYKHWULGQGBT-WLUGEASPSA-N
XLogP3.82
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.89
LogP ≤ 53.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-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-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 143960887) is (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)NC(C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2C(=O)C(NC(=O)[C@H](C)NC)C1CCCCC1)=C1CCCCC1.
What is the InChIKey of (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is INZYKHWULGQGBT-WLUGEASPSA-N. The full InChI is InChI=1S/C38H54FN7O4/c1-22(40-3)35(47)43-32(24-11-7-5-8-12-24)37(49)45-18-17-31-34(45)29(28-20-42-30-19-26(39)15-16-27(28)30)21-46(31)38(50)33(25-13-9-6-10-14-25)44-36(48)23(2)41-4/h15-16,19-20,22-23,25,29,31,33-34,40-42H,5-14,17-18,21H2,1-4H3,(H,43,47)(H,44,48)/t22-,23-,29+,31+,33?,34+/m0/s1.
What are the key properties of (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 691.89 g/mol, XLogP of 3.82, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 143960887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).