(2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]propanoic acid

C25H39N3O4 — CID 110071190

IUPAC(2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]propanoic acid
SMILESCC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)N[C@@H](C)C(=O)O)ccc21
InChIInChI=1S/C25H39N3O4/c1-18(2)12-15-27-13-8-6-5-7-9-14-28(20(4)29)23-11-10-21(16-22(23)17-27)24(30)26-19(3)25(31)32/h10-11,16,18-19H,5-9,12-15,17H2,1-4H3,(H,26,30)(H,31,32)/t19-/m0/s1
InChIKeyAAQANWHSSFAMFR-IBGZPJMESA-N
MW445.60 g/mol
LogP4.05
Rot. Bonds6

About (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]propanoic acid

(2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]propanoic acid (PubChem CID 110071190) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]propanoic acid
PubChem CID110071190
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name(2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]propanoic acid
SMILESCC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)N[C@@H](C)C(=O)O)ccc21
InChIInChI=1S/C25H39N3O4/c1-18(2)12-15-27-13-8-6-5-7-9-14-28(20(4)29)23-11-10-21(16-22(23)17-27)24(30)26-19(3)25(31)32/h10-11,16,18-19H,5-9,12-15,17H2,1-4H3,(H,26,30)(H,31,32)/t19-/m0/s1
InChIKeyAAQANWHSSFAMFR-IBGZPJMESA-N
XLogP4.05
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid
CID 110071183
2-acetyl-N-(3-amino-3-oxopropyl)-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067494
2-acetyl-N-[(4-chlorophenyl)methyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 133074142
(2S)-2-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid
CID 155992995
2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 133072757
2-acetyl-N,10-bis(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110070597
2-acetyl-10-(3-methylbutyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 133074202
2-acetyl-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155992413
2-acetyl-N-[2-[3-(methanesulfonamido)pyrazol-1-yl]ethyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067495
4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid
CID 155993004
2-acetyl-N-(cyclopropylmethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067422
2-acetyl-N-(3-amino-3-oxopropyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067454

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]propanoic acid (CID 110071190) is (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]propanoic acid is CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)N[C@@H](C)C(=O)O)ccc21.
What is the InChIKey of (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]propanoic acid?
The InChIKey is AAQANWHSSFAMFR-IBGZPJMESA-N. The full InChI is InChI=1S/C25H39N3O4/c1-18(2)12-15-27-13-8-6-5-7-9-14-28(20(4)29)23-11-10-21(16-22(23)17-27)24(30)26-19(3)25(31)32/h10-11,16,18-19H,5-9,12-15,17H2,1-4H3,(H,26,30)(H,31,32)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]propanoic acid?
(2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]propanoic acid has a molecular weight of 445.60 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]propanoic acid is sourced from PubChem (CID 110071190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).