(2S)-2-amino-N-[2-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride

C32H39ClF5N5O5 — CID 53260307

IUPAC(2S)-2-amino-N-[2-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)CNC(=O)[C@@H](N)C(C)C)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.Cl
InChIInChI=1S/C32H38F5N5O5.ClH/c1-18(2)28(38)30(44)40-16-26(43)39-15-19-4-5-23(33)21(14-19)20-8-10-41(11-9-20)31(45)22-17-42(12-13-46-3)29-24(34)6-7-25(27(22)29)47-32(35,36)37;/h4-7,14,17-18,20,28H,8-13,15-16,38H2,1-3H3,(H,39,43)(H,40,44);1H/t28-;/m0./s1
InChIKeyZOFJUGJZAGFRIN-JCOPYZAKSA-N
MW704.14 g/mol
LogP4.62
Rot. Bonds12

About (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride

(2S)-2-amino-N-[2-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride (PubChem CID 53260307) has the molecular formula C32H39ClF5N5O5 and a molecular weight of 704.14 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride
PubChem CID53260307
Molecular FormulaC32H39ClF5N5O5
Molecular Weight704.14 g/mol
Exact Mass703.26
IUPAC Name(2S)-2-amino-N-[2-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)CNC(=O)[C@@H](N)C(C)C)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.Cl
InChIInChI=1S/C32H38F5N5O5.ClH/c1-18(2)28(38)30(44)40-16-26(43)39-15-19-4-5-23(33)21(14-19)20-8-10-41(11-9-20)31(45)22-17-42(12-13-46-3)29-24(34)6-7-25(27(22)29)47-32(35,36)37;/h4-7,14,17-18,20,28H,8-13,15-16,38H2,1-3H3,(H,39,43)(H,40,44);1H/t28-;/m0./s1
InChIKeyZOFJUGJZAGFRIN-JCOPYZAKSA-N
XLogP4.62
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.14
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride (CID 53260307) is (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride is COCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)CNC(=O)[C@@H](N)C(C)C)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride?
The InChIKey is ZOFJUGJZAGFRIN-JCOPYZAKSA-N. The full InChI is InChI=1S/C32H38F5N5O5.ClH/c1-18(2)28(38)30(44)40-16-26(43)39-15-19-4-5-23(33)21(14-19)20-8-10-41(11-9-20)31(45)22-17-42(12-13-46-3)29-24(34)6-7-25(27(22)29)47-32(35,36)37;/h4-7,14,17-18,20,28H,8-13,15-16,38H2,1-3H3,(H,39,43)(H,40,44);1H/t28-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride has a molecular weight of 704.14 g/mol, XLogP of 4.62, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 53260307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).