(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid

C38H38ClF4N5O13 — CID 15138810

IUPAC(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
SMILESC#CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H37ClFN5O11.C2HF3O2/c1-3-14-43(18-20-4-7-26-23(16-20)24(37)15-19(2)39-26)21-5-6-22(25(38)17-21)33(48)42-29(36(53)54)9-12-31(45)40-27(34(49)50)8-11-30(44)41-28(35(51)52)10-13-32(46)47;3-2(4,5)1(6)7/h1,4-7,15-17,27-29H,8-14,18H2,2H3,(H,40,45)(H,41,44)(H,42,48)(H,46,47)(H,49,50)(H,51,52)(H,53,54);(H,6,7)/t27-,28-,29-;/m0./s1
InChIKeyXNWJYGBEPZVQMF-BJRQXHFHSA-N
MW884.19 g/mol
LogP3.36
Rot. Bonds20

About (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid (PubChem CID 15138810) has the molecular formula C38H38ClF4N5O13 and a molecular weight of 884.19 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
PubChem CID15138810
Molecular FormulaC38H38ClF4N5O13
Molecular Weight884.19 g/mol
Exact Mass883.21
IUPAC Name(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
SMILESC#CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H37ClFN5O11.C2HF3O2/c1-3-14-43(18-20-4-7-26-23(16-20)24(37)15-19(2)39-26)21-5-6-22(25(38)17-21)33(48)42-29(36(53)54)9-12-31(45)40-27(34(49)50)8-11-30(44)41-28(35(51)52)10-13-32(46)47;3-2(4,5)1(6)7/h1,4-7,15-17,27-29H,8-14,18H2,2H3,(H,40,45)(H,41,44)(H,42,48)(H,46,47)(H,49,50)(H,51,52)(H,53,54);(H,6,7)/t27-,28-,29-;/m0./s1
InChIKeyXNWJYGBEPZVQMF-BJRQXHFHSA-N
XLogP3.36
TPSA289.93 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.19
LogP ≤ 53.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid (CID 15138810) is (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid is C#CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)c(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XNWJYGBEPZVQMF-BJRQXHFHSA-N. The full InChI is InChI=1S/C36H37ClFN5O11.C2HF3O2/c1-3-14-43(18-20-4-7-26-23(16-20)24(37)15-19(2)39-26)21-5-6-22(25(38)17-21)33(48)42-29(36(53)54)9-12-31(45)40-27(34(49)50)8-11-30(44)41-28(35(51)52)10-13-32(46)47;3-2(4,5)1(6)7/h1,4-7,15-17,27-29H,8-14,18H2,2H3,(H,40,45)(H,41,44)(H,42,48)(H,46,47)(H,49,50)(H,51,52)(H,53,54);(H,6,7)/t27-,28-,29-;/m0./s1.
What are the key properties of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid has a molecular weight of 884.19 g/mol, XLogP of 3.36, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 15138810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).