N-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide

C34H52N6O5 — CID 110064667

IUPACN-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide
SMILESCC(=O)N1CCCCN(C)C(=O)[C@H](CCCCN(C)C(=O)CCn2ccnc2C(C)C)N(C)C(=O)c2ccccc2OCCC1
InChIInChI=1S/C34H52N6O5/c1-26(2)32-35-18-24-40(32)23-17-31(42)36(4)19-10-9-15-29-34(44)37(5)20-11-12-21-39(27(3)41)22-13-25-45-30-16-8-7-14-28(30)33(43)38(29)6/h7-8,14,16,18,24,26,29H,9-13,15,17,19-23,25H2,1-6H3/t29-/m0/s1
InChIKeyVJFJIAAJRYZKPE-LJAQVGFWSA-N
MW624.83 g/mol
LogP4.04
Rot. Bonds9

About N-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide

N-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide (PubChem CID 110064667) has the molecular formula C34H52N6O5 and a molecular weight of 624.83 g/mol. Its IUPAC name is N-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide
PubChem CID110064667
Molecular FormulaC34H52N6O5
Molecular Weight624.83 g/mol
Exact Mass624.40
IUPAC NameN-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide
SMILESCC(=O)N1CCCCN(C)C(=O)[C@H](CCCCN(C)C(=O)CCn2ccnc2C(C)C)N(C)C(=O)c2ccccc2OCCC1
InChIInChI=1S/C34H52N6O5/c1-26(2)32-35-18-24-40(32)23-17-31(42)36(4)19-10-9-15-29-34(44)37(5)20-11-12-21-39(27(3)41)22-13-25-45-30-16-8-7-14-28(30)33(43)38(29)6/h7-8,14,16,18,24,26,29H,9-13,15,17,19-23,25H2,1-6H3/t29-/m0/s1
InChIKeyVJFJIAAJRYZKPE-LJAQVGFWSA-N
XLogP4.04
TPSA108.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.83
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide?
The IUPAC name of N-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide (CID 110064667) is N-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide.
What is the SMILES notation for N-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide?
The canonical SMILES for N-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide is CC(=O)N1CCCCN(C)C(=O)[C@H](CCCCN(C)C(=O)CCn2ccnc2C(C)C)N(C)C(=O)c2ccccc2OCCC1.
What is the InChIKey of N-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide?
The InChIKey is VJFJIAAJRYZKPE-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H52N6O5/c1-26(2)32-35-18-24-40(32)23-17-31(42)36(4)19-10-9-15-29-34(44)37(5)20-11-12-21-39(27(3)41)22-13-25-45-30-16-8-7-14-28(30)33(43)38(29)6/h7-8,14,16,18,24,26,29H,9-13,15,17,19-23,25H2,1-6H3/t29-/m0/s1.
What are the key properties of N-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide?
N-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide has a molecular weight of 624.83 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide is sourced from PubChem (CID 110064667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).