(2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]pentanamide

C31H51N3O2 — CID 25053489

IUPAC(2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]pentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIInChI=1S/C31H51N3O2/c1-19(2)16-28(32-21(4)35)29(36)34(7)23-12-14-30(5)22(17-23)8-9-24-26(30)13-15-31-18-33(6)20(3)25(31)10-11-27(24)31/h8,19-20,23-28H,9-18H2,1-7H3,(H,32,35)/t20-,23-,24+,25+,26-,27-,28-,30-,31-/m0/s1
InChIKeyYNZJHECUVVZSLB-JDEVNGBYSA-N
MW497.77 g/mol
LogP5.26
Rot. Bonds5

About (2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]pentanamide

(2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]pentanamide (PubChem CID 25053489) has the molecular formula C31H51N3O2 and a molecular weight of 497.77 g/mol. Its IUPAC name is (2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]pentanamide
PubChem CID25053489
Molecular FormulaC31H51N3O2
Molecular Weight497.77 g/mol
Exact Mass497.40
IUPAC Name(2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]pentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIInChI=1S/C31H51N3O2/c1-19(2)16-28(32-21(4)35)29(36)34(7)23-12-14-30(5)22(17-23)8-9-24-26(30)13-15-31-18-33(6)20(3)25(31)10-11-27(24)31/h8,19-20,23-28H,9-18H2,1-7H3,(H,32,35)/t20-,23-,24+,25+,26-,27-,28-,30-,31-/m0/s1
InChIKeyYNZJHECUVVZSLB-JDEVNGBYSA-N
XLogP5.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.77
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]pentanamide?
The IUPAC name of (2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]pentanamide (CID 25053489) is (2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]pentanamide.
What is the SMILES notation for (2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]pentanamide?
The canonical SMILES for (2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]pentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1.
What is the InChIKey of (2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]pentanamide?
The InChIKey is YNZJHECUVVZSLB-JDEVNGBYSA-N. The full InChI is InChI=1S/C31H51N3O2/c1-19(2)16-28(32-21(4)35)29(36)34(7)23-12-14-30(5)22(17-23)8-9-24-26(30)13-15-31-18-33(6)20(3)25(31)10-11-27(24)31/h8,19-20,23-28H,9-18H2,1-7H3,(H,32,35)/t20-,23-,24+,25+,26-,27-,28-,30-,31-/m0/s1.
What are the key properties of (2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]pentanamide?
(2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]pentanamide has a molecular weight of 497.77 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]pentanamide is sourced from PubChem (CID 25053489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).