sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate

C33H40Cl2N5NaO5 — CID 23680067

IUPACsodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate
SMILESCC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cc(Cl)ccc1Cl)C(=O)[O-].[Na+]
InChIInChI=1S/C33H41Cl2N5O5.Na/c1-20(2)15-27(39-33(45)40-13-7-3-4-8-14-40)30(41)37-28(18-22-19-36-26-10-6-5-9-24(22)26)31(42)38-29(32(43)44)17-21-16-23(34)11-12-25(21)35;/h5-6,9-12,16,19-20,27-29,36H,3-4,7-8,13-15,17-18H2,1-2H3,(H,37,41)(H,38,42)(H,39,45)(H,43,44);/q;+1/p-1/t27-,28+,29+;/m0./s1
InChIKeyGDDHQMBAEWNQTJ-SYDYIZLPSA-M
MW680.61 g/mol
LogP0.98
Rot. Bonds12

About sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate

sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate (PubChem CID 23680067) has the molecular formula C33H40Cl2N5NaO5 and a molecular weight of 680.61 g/mol. Its IUPAC name is sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate.

Molecular Properties

Compound Namesodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate
PubChem CID23680067
Molecular FormulaC33H40Cl2N5NaO5
Molecular Weight680.61 g/mol
Exact Mass679.23
IUPAC Namesodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate
SMILESCC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cc(Cl)ccc1Cl)C(=O)[O-].[Na+]
InChIInChI=1S/C33H41Cl2N5O5.Na/c1-20(2)15-27(39-33(45)40-13-7-3-4-8-14-40)30(41)37-28(18-22-19-36-26-10-6-5-9-24(22)26)31(42)38-29(32(43)44)17-21-16-23(34)11-12-25(21)35;/h5-6,9-12,16,19-20,27-29,36H,3-4,7-8,13-15,17-18H2,1-2H3,(H,37,41)(H,38,42)(H,39,45)(H,43,44);/q;+1/p-1/t27-,28+,29+;/m0./s1
InChIKeyGDDHQMBAEWNQTJ-SYDYIZLPSA-M
XLogP0.98
TPSA146.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.61
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate
CID 23277487
2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid
CID 67778576
(2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid
CID 11365775
2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
CID 10603414
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide
CID 118731981
2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 10840476
disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate
CID 159379842
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate?
The IUPAC name of sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate (CID 23680067) is sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate.
What is the SMILES notation for sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate?
The canonical SMILES for sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate is CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cc(Cl)ccc1Cl)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate?
The InChIKey is GDDHQMBAEWNQTJ-SYDYIZLPSA-M. The full InChI is InChI=1S/C33H41Cl2N5O5.Na/c1-20(2)15-27(39-33(45)40-13-7-3-4-8-14-40)30(41)37-28(18-22-19-36-26-10-6-5-9-24(22)26)31(42)38-29(32(43)44)17-21-16-23(34)11-12-25(21)35;/h5-6,9-12,16,19-20,27-29,36H,3-4,7-8,13-15,17-18H2,1-2H3,(H,37,41)(H,38,42)(H,39,45)(H,43,44);/q;+1/p-1/t27-,28+,29+;/m0./s1.
What are the key properties of sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate?
sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate has a molecular weight of 680.61 g/mol, XLogP of 0.98, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate is sourced from PubChem (CID 23680067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).