(2R)-2-[[(2S)-2-[[(2R)-2-(cyclohexanecarbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid;hydrochloride

C33H44ClN5O5 — CID 45264160

IUPAC(2R)-2-[[(2S)-2-[[(2R)-2-(cyclohexanecarbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid;hydrochloride
SMILESCC(C)C[C@@H](NC(=O)C1CCCCC1)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O.Cl
InChIInChI=1S/C33H43N5O5.ClH/c1-21(2)17-27(36-30(39)22-11-5-4-6-12-22)32(41)38(3)29(18-23-20-35-26-15-8-7-14-25(23)26)31(40)37-28(33(42)43)19-24-13-9-10-16-34-24;/h7-10,13-16,20-22,27-29,35H,4-6,11-12,17-19H2,1-3H3,(H,36,39)(H,37,40)(H,42,43);1H/t27-,28-,29+;/m1./s1
InChIKeyXCHDSFDJBASMSH-PURBPPSFSA-N
MW626.20 g/mol
LogP4.28
Rot. Bonds13

About (2R)-2-[[(2S)-2-[[(2R)-2-(cyclohexanecarbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid;hydrochloride

(2R)-2-[[(2S)-2-[[(2R)-2-(cyclohexanecarbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid;hydrochloride (PubChem CID 45264160) has the molecular formula C33H44ClN5O5 and a molecular weight of 626.20 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-(cyclohexanecarbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2R)-2-(cyclohexanecarbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid;hydrochloride
PubChem CID45264160
Molecular FormulaC33H44ClN5O5
Molecular Weight626.20 g/mol
Exact Mass625.30
IUPAC Name(2R)-2-[[(2S)-2-[[(2R)-2-(cyclohexanecarbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid;hydrochloride
SMILESCC(C)C[C@@H](NC(=O)C1CCCCC1)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O.Cl
InChIInChI=1S/C33H43N5O5.ClH/c1-21(2)17-27(36-30(39)22-11-5-4-6-12-22)32(41)38(3)29(18-23-20-35-26-15-8-7-14-25(23)26)31(40)37-28(33(42)43)19-24-13-9-10-16-34-24;/h7-10,13-16,20-22,27-29,35H,4-6,11-12,17-19H2,1-3H3,(H,36,39)(H,37,40)(H,42,43);1H/t27-,28-,29+;/m1./s1
InChIKeyXCHDSFDJBASMSH-PURBPPSFSA-N
XLogP4.28
TPSA144.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.20
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(2S)-2-[[(2R)-2-(cyclohexanecarbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid;hydrochloride with MolForge

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Related Compounds

(2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 97233904
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 54320140
3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid
CID 120519001
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 19949111
2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 119201566
3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119201576
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10214102
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 15980047
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 54500127

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-(cyclohexanecarbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid;hydrochloride?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-(cyclohexanecarbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid;hydrochloride (CID 45264160) is (2R)-2-[[(2S)-2-[[(2R)-2-(cyclohexanecarbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2R)-2-(cyclohexanecarbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2R)-2-(cyclohexanecarbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid;hydrochloride is CC(C)C[C@@H](NC(=O)C1CCCCC1)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O.Cl.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2R)-2-(cyclohexanecarbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid;hydrochloride?
The InChIKey is XCHDSFDJBASMSH-PURBPPSFSA-N. The full InChI is InChI=1S/C33H43N5O5.ClH/c1-21(2)17-27(36-30(39)22-11-5-4-6-12-22)32(41)38(3)29(18-23-20-35-26-15-8-7-14-25(23)26)31(40)37-28(33(42)43)19-24-13-9-10-16-34-24;/h7-10,13-16,20-22,27-29,35H,4-6,11-12,17-19H2,1-3H3,(H,36,39)(H,37,40)(H,42,43);1H/t27-,28-,29+;/m1./s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2R)-2-(cyclohexanecarbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid;hydrochloride?
(2R)-2-[[(2S)-2-[[(2R)-2-(cyclohexanecarbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid;hydrochloride has a molecular weight of 626.20 g/mol, XLogP of 4.28, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2R)-2-(cyclohexanecarbonylamino)-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid;hydrochloride is sourced from PubChem (CID 45264160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).