(4S)-4-[[1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carbonyl]amino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid

C26H25ClFN5O5 — CID 134535130

IUPAC(4S)-4-[[1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carbonyl]amino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
SMILESCc1c(C(=O)N[C@H]2CCCCCC(=O)Nc3cc(C(=O)O)ccc3NC2=O)ncn1-c1cccc(Cl)c1F
InChIInChI=1S/C26H25ClFN5O5/c1-14-23(29-13-33(14)20-8-5-6-16(27)22(20)28)25(36)32-18-7-3-2-4-9-21(34)30-19-12-15(26(37)38)10-11-17(19)31-24(18)35/h5-6,8,10-13,18H,2-4,7,9H2,1H3,(H,30,34)(H,31,35)(H,32,36)(H,37,38)/t18-/m0/s1
InChIKeyNOIOPHQLFYDBRS-SFHVURJKSA-N
MW541.97 g/mol
LogP4.31
Rot. Bonds4

About (4S)-4-[[1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carbonyl]amino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid

(4S)-4-[[1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carbonyl]amino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid (PubChem CID 134535130) has the molecular formula C26H25ClFN5O5 and a molecular weight of 541.97 g/mol. Its IUPAC name is (4S)-4-[[1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carbonyl]amino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[[1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carbonyl]amino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
PubChem CID134535130
Molecular FormulaC26H25ClFN5O5
Molecular Weight541.97 g/mol
Exact Mass541.15
IUPAC Name(4S)-4-[[1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carbonyl]amino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
SMILESCc1c(C(=O)N[C@H]2CCCCCC(=O)Nc3cc(C(=O)O)ccc3NC2=O)ncn1-c1cccc(Cl)c1F
InChIInChI=1S/C26H25ClFN5O5/c1-14-23(29-13-33(14)20-8-5-6-16(27)22(20)28)25(36)32-18-7-3-2-4-9-21(34)30-19-12-15(26(37)38)10-11-17(19)31-24(18)35/h5-6,8,10-13,18H,2-4,7,9H2,1H3,(H,30,34)(H,31,35)(H,32,36)(H,37,38)/t18-/m0/s1
InChIKeyNOIOPHQLFYDBRS-SFHVURJKSA-N
XLogP4.31
TPSA142.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.97
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[[1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carbonyl]amino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid with MolForge

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Related Compounds

Leteprinim
CID 135409548
US9738655, Example 55
CID 121348942
US9738655, Example 91
CID 117602090
US9738655, Example 92
CID 117602164
US9738655, Example 284
CID 121348764
US9738655, Example 271
CID 121348773
US9738655, Example 312
CID 121348774
US9738655, Example 63
CID 121348854
US9738655, Example 54
CID 121348863
US9738655, Example 53
CID 121348865
US9738655, Example 272
CID 121348867
US9738655, Example 77
CID 121348904

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carbonyl]amino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?
The IUPAC name of (4S)-4-[[1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carbonyl]amino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid (CID 134535130) is (4S)-4-[[1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carbonyl]amino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid.
What is the SMILES notation for (4S)-4-[[1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carbonyl]amino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?
The canonical SMILES for (4S)-4-[[1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carbonyl]amino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid is Cc1c(C(=O)N[C@H]2CCCCCC(=O)Nc3cc(C(=O)O)ccc3NC2=O)ncn1-c1cccc(Cl)c1F.
What is the InChIKey of (4S)-4-[[1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carbonyl]amino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?
The InChIKey is NOIOPHQLFYDBRS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25ClFN5O5/c1-14-23(29-13-33(14)20-8-5-6-16(27)22(20)28)25(36)32-18-7-3-2-4-9-21(34)30-19-12-15(26(37)38)10-11-17(19)31-24(18)35/h5-6,8,10-13,18H,2-4,7,9H2,1H3,(H,30,34)(H,31,35)(H,32,36)(H,37,38)/t18-/m0/s1.
What are the key properties of (4S)-4-[[1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carbonyl]amino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?
(4S)-4-[[1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carbonyl]amino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid has a molecular weight of 541.97 g/mol, XLogP of 4.31, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carbonyl]amino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid is sourced from PubChem (CID 134535130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).