(4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-methyl-5-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-oxopentanoic acid;hydrochloride

C26H36Cl2N4O4 — CID 21060548

IUPAC(4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-methyl-5-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-oxopentanoic acid;hydrochloride
SMILESCC(C[C@@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N1CCC(C2CCN(C)CC2)CC1)C(=O)O.Cl
InChIInChI=1S/C26H35ClN4O4.ClH/c1-16(26(34)35)13-23(29-24(32)22-15-19-14-20(27)3-4-21(19)28-22)25(33)31-11-7-18(8-12-31)17-5-9-30(2)10-6-17;/h3-4,14-18,23,28H,5-13H2,1-2H3,(H,29,32)(H,34,35);1H/t16?,23-;/m1./s1
InChIKeyJTGLTADGTWXZDA-PVELCDDRSA-N
MW539.50 g/mol
LogP4.03
Rot. Bonds7

About (4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-methyl-5-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-oxopentanoic acid;hydrochloride

(4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-methyl-5-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-oxopentanoic acid;hydrochloride (PubChem CID 21060548) has the molecular formula C26H36Cl2N4O4 and a molecular weight of 539.50 g/mol. Its IUPAC name is (4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-methyl-5-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-oxopentanoic acid;hydrochloride.

Molecular Properties

Compound Name(4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-methyl-5-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-oxopentanoic acid;hydrochloride
PubChem CID21060548
Molecular FormulaC26H36Cl2N4O4
Molecular Weight539.50 g/mol
Exact Mass538.21
IUPAC Name(4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-methyl-5-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-oxopentanoic acid;hydrochloride
SMILESCC(C[C@@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N1CCC(C2CCN(C)CC2)CC1)C(=O)O.Cl
InChIInChI=1S/C26H35ClN4O4.ClH/c1-16(26(34)35)13-23(29-24(32)22-15-19-14-20(27)3-4-21(19)28-22)25(33)31-11-7-18(8-12-31)17-5-9-30(2)10-6-17;/h3-4,14-18,23,28H,5-13H2,1-2H3,(H,29,32)(H,34,35);1H/t16?,23-;/m1./s1
InChIKeyJTGLTADGTWXZDA-PVELCDDRSA-N
XLogP4.03
TPSA105.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-methyl-5-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-oxopentanoic acid;hydrochloride?
The IUPAC name of (4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-methyl-5-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-oxopentanoic acid;hydrochloride (CID 21060548) is (4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-methyl-5-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-oxopentanoic acid;hydrochloride.
What is the SMILES notation for (4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-methyl-5-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-oxopentanoic acid;hydrochloride?
The canonical SMILES for (4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-methyl-5-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-oxopentanoic acid;hydrochloride is CC(C[C@@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N1CCC(C2CCN(C)CC2)CC1)C(=O)O.Cl.
What is the InChIKey of (4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-methyl-5-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-oxopentanoic acid;hydrochloride?
The InChIKey is JTGLTADGTWXZDA-PVELCDDRSA-N. The full InChI is InChI=1S/C26H35ClN4O4.ClH/c1-16(26(34)35)13-23(29-24(32)22-15-19-14-20(27)3-4-21(19)28-22)25(33)31-11-7-18(8-12-31)17-5-9-30(2)10-6-17;/h3-4,14-18,23,28H,5-13H2,1-2H3,(H,29,32)(H,34,35);1H/t16?,23-;/m1./s1.
What are the key properties of (4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-methyl-5-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-oxopentanoic acid;hydrochloride?
(4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-methyl-5-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-oxopentanoic acid;hydrochloride has a molecular weight of 539.50 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-methyl-5-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-oxopentanoic acid;hydrochloride is sourced from PubChem (CID 21060548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).