(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

C27H43N3O4 — CID 155992995

IUPAC(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
SMILESCC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)N[C@@H](CC(C)C)C(=O)O)ccc21
InChIInChI=1S/C27H43N3O4/c1-19(2)15-24(27(33)34)28-26(32)22-11-12-25-23(16-22)18-29(17-20(3)4)13-9-7-6-8-10-14-30(25)21(5)31/h11-12,16,19-20,24H,6-10,13-15,17-18H2,1-5H3,(H,28,32)(H,33,34)/t24-/m0/s1
InChIKeyMMJCKOFHRAUZCF-DEOSSOPVSA-N
MW473.66 g/mol
LogP4.69
Rot. Bonds7

About (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

(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 (PubChem CID 155992995) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155992995
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
IUPAC Name(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
SMILESCC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)N[C@@H](CC(C)C)C(=O)O)ccc21
InChIInChI=1S/C27H43N3O4/c1-19(2)15-24(27(33)34)28-26(32)22-11-12-25-23(16-22)18-29(17-20(3)4)13-9-7-6-8-10-14-30(25)21(5)31/h11-12,16,19-20,24H,6-10,13-15,17-18H2,1-5H3,(H,28,32)(H,33,34)/t24-/m0/s1
InChIKeyMMJCKOFHRAUZCF-DEOSSOPVSA-N
XLogP4.69
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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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,10-bis(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110070597
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
(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
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
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-benzylsulfonyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155992430
2-acetyl-10-(2-methylpropyl)-N-[(3-piperidin-1-ylphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067397
3-[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzoic acid
CID 110075616
2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067435
2-acetyl-N-[(2-methoxyphenyl)methyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067408
2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067441

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)N[C@@H](CC(C)C)C(=O)O)ccc21.
What is the InChIKey of (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?
The InChIKey is MMJCKOFHRAUZCF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-19(2)15-24(27(33)34)28-26(32)22-11-12-25-23(16-22)18-29(17-20(3)4)13-9-7-6-8-10-14-30(25)21(5)31/h11-12,16,19-20,24H,6-10,13-15,17-18H2,1-5H3,(H,28,32)(H,33,34)/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.66 g/mol, XLogP of 4.69, 7 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-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 155992995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).