[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid

C30H40F3N5O9 — CID 164626581

IUPAC[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)CN(C)C)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H39N5O7.C2HF3O2/c1-16(2)11-21(32-28(38)22-13-18-19(30-22)7-6-8-24(18)39-5)27(37)31-20(12-17-9-10-29-26(17)36)23(34)15-40-25(35)14-33(3)4;3-2(4,5)1(6)7/h6-8,13,16-17,20-21,30H,9-12,14-15H2,1-5H3,(H,29,36)(H,31,37)(H,32,38);(H,6,7)/t17-,20-,21-;/m0./s1
InChIKeyYLUDQQXRVWJEIR-KXGBIOHPSA-N
MW671.67 g/mol
LogP1.64
Rot. Bonds14

About [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid (PubChem CID 164626581) has the molecular formula C30H40F3N5O9 and a molecular weight of 671.67 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid
PubChem CID164626581
Molecular FormulaC30H40F3N5O9
Molecular Weight671.67 g/mol
Exact Mass671.28
IUPAC Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)CN(C)C)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H39N5O7.C2HF3O2/c1-16(2)11-21(32-28(38)22-13-18-19(30-22)7-6-8-24(18)39-5)27(37)31-20(12-17-9-10-29-26(17)36)23(34)15-40-25(35)14-33(3)4;3-2(4,5)1(6)7/h6-8,13,16-17,20-21,30H,9-12,14-15H2,1-5H3,(H,29,36)(H,31,37)(H,32,38);(H,6,7)/t17-,20-,21-;/m0./s1
InChIKeyYLUDQQXRVWJEIR-KXGBIOHPSA-N
XLogP1.64
TPSA196.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.67
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid (CID 164626581) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)CN(C)C)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid?
The InChIKey is YLUDQQXRVWJEIR-KXGBIOHPSA-N. The full InChI is InChI=1S/C28H39N5O7.C2HF3O2/c1-16(2)11-21(32-28(38)22-13-18-19(30-22)7-6-8-24(18)39-5)27(37)31-20(12-17-9-10-29-26(17)36)23(34)15-40-25(35)14-33(3)4;3-2(4,5)1(6)7/h6-8,13,16-17,20-21,30H,9-12,14-15H2,1-5H3,(H,29,36)(H,31,37)(H,32,38);(H,6,7)/t17-,20-,21-;/m0./s1.
What are the key properties of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid?
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid has a molecular weight of 671.67 g/mol, XLogP of 1.64, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 164626581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).