(2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate

C19H23ClN3O4- — CID 7070152

IUPAC(2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)[O-]
InChIInChI=1S/C19H24ClN3O4/c1-10(2)7-14(19(26)27)22-17(24)11(3)21-18(25)16-9-12-8-13(20)5-6-15(12)23(16)4/h5-6,8-11,14H,7H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/p-1/t11-,14-/m0/s1
InChIKeyWKDRXWNFPLRDNZ-FZMZJTMJSA-M
MW392.86 g/mol
LogP1.23
Rot. Bonds7

About (2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate

(2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate (PubChem CID 7070152) has the molecular formula C19H23ClN3O4- and a molecular weight of 392.86 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate
PubChem CID7070152
Molecular FormulaC19H23ClN3O4-
Molecular Weight392.86 g/mol
Exact Mass392.14
IUPAC Name(2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)[O-]
InChIInChI=1S/C19H24ClN3O4/c1-10(2)7-14(19(26)27)22-17(24)11(3)21-18(25)16-9-12-8-13(20)5-6-15(12)23(16)4/h5-6,8-11,14H,7H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/p-1/t11-,14-/m0/s1
InChIKeyWKDRXWNFPLRDNZ-FZMZJTMJSA-M
XLogP1.23
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate?
The IUPAC name of (2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate (CID 7070152) is (2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate?
The InChIKey is WKDRXWNFPLRDNZ-FZMZJTMJSA-M. The full InChI is InChI=1S/C19H24ClN3O4/c1-10(2)7-14(19(26)27)22-17(24)11(3)21-18(25)16-9-12-8-13(20)5-6-15(12)23(16)4/h5-6,8-11,14H,7H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/p-1/t11-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate?
(2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate has a molecular weight of 392.86 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 7070152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).