(2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide

C29H42N4O4 — CID 158272104

IUPAC(2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2cc3ccc(OC)cc3n2C)[C@@H](C)C1)C1CCCCC1
InChIInChI=1S/C29H42N4O4/c1-6-19(2)27(34)30-26(21-10-8-7-9-11-21)29(36)32-14-15-33(20(3)18-32)28(35)25-16-22-12-13-23(37-5)17-24(22)31(25)4/h12-13,16-17,19-21,26H,6-11,14-15,18H2,1-5H3,(H,30,34)/t19-,20+,26+/m1/s1
InChIKeyGJDYDPKCALXCEC-GOHWNWGWSA-N
MW510.68 g/mol
LogP3.97
Rot. Bonds7

About (2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide

(2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide (PubChem CID 158272104) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
PubChem CID158272104
Molecular FormulaC29H42N4O4
Molecular Weight510.68 g/mol
Exact Mass510.32
IUPAC Name(2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2cc3ccc(OC)cc3n2C)[C@@H](C)C1)C1CCCCC1
InChIInChI=1S/C29H42N4O4/c1-6-19(2)27(34)30-26(21-10-8-7-9-11-21)29(36)32-14-15-33(20(3)18-32)28(35)25-16-22-12-13-23(37-5)17-24(22)31(25)4/h12-13,16-17,19-21,26H,6-11,14-15,18H2,1-5H3,(H,30,34)/t19-,20+,26+/m1/s1
InChIKeyGJDYDPKCALXCEC-GOHWNWGWSA-N
XLogP3.97
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide (CID 158272104) is (2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2cc3ccc(OC)cc3n2C)[C@@H](C)C1)C1CCCCC1.
What is the InChIKey of (2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The InChIKey is GJDYDPKCALXCEC-GOHWNWGWSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-6-19(2)27(34)30-26(21-10-8-7-9-11-21)29(36)32-14-15-33(20(3)18-32)28(35)25-16-22-12-13-23(37-5)17-24(22)31(25)4/h12-13,16-17,19-21,26H,6-11,14-15,18H2,1-5H3,(H,30,34)/t19-,20+,26+/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide?
(2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide has a molecular weight of 510.68 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 158272104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).