(2S)-2-amino-N-[(2S)-1-[deuterio-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide

C25H27N5O3 — CID 123380763

IUPAC(2S)-2-amino-N-[(2S)-1-[deuterio-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
SMILES[2H]N(C(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@H](C=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H27N5O3/c1-15(29-25(33)21(26)11-17-13-28-23-9-5-3-7-20(17)23)24(32)30-18(14-31)10-16-12-27-22-8-4-2-6-19(16)22/h2-9,12-15,18,21,27-28H,10-11,26H2,1H3,(H,29,33)(H,30,32)/t15-,18-,21-/m0/s1/i/hD
InChIKeyHJHHVKCIILSRTJ-QFPPNQIRSA-N
MW446.53 g/mol
LogP1.95
Rot. Bonds9

About (2S)-2-amino-N-[(2S)-1-[deuterio-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide

(2S)-2-amino-N-[(2S)-1-[deuterio-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide (PubChem CID 123380763) has the molecular formula C25H27N5O3 and a molecular weight of 446.53 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[deuterio-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[deuterio-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
PubChem CID123380763
Molecular FormulaC25H27N5O3
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name(2S)-2-amino-N-[(2S)-1-[deuterio-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
SMILES[2H]N(C(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@H](C=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H27N5O3/c1-15(29-25(33)21(26)11-17-13-28-23-9-5-3-7-20(17)23)24(32)30-18(14-31)10-16-12-27-22-8-4-2-6-19(16)22/h2-9,12-15,18,21,27-28H,10-11,26H2,1H3,(H,29,33)(H,30,32)/t15-,18-,21-/m0/s1/i/hD
InChIKeyHJHHVKCIILSRTJ-QFPPNQIRSA-N
XLogP1.95
TPSA132.87 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[(2S)-1-[deuterio-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide with MolForge

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Launch Full Analysis

Related Compounds

2-amino-3-(1H-indol-3-yl)-N-[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]propanamide
CID 101012785
(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956120
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25234265
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 14410610
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylbutan-2-yl)propanamide
CID 61148502
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 54512148
(2S)-2-amino-N-(3,3-dimethylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 103827503
2-amino-N-(4-hydroxybutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 114350867
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 175840689
3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19943246
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 19942386
3-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 19942112

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[deuterio-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[deuterio-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide (CID 123380763) is (2S)-2-amino-N-[(2S)-1-[deuterio-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[deuterio-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[deuterio-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide is [2H]N(C(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@H](C=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[deuterio-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is HJHHVKCIILSRTJ-QFPPNQIRSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-15(29-25(33)21(26)11-17-13-28-23-9-5-3-7-20(17)23)24(32)30-18(14-31)10-16-12-27-22-8-4-2-6-19(16)22/h2-9,12-15,18,21,27-28H,10-11,26H2,1H3,(H,29,33)(H,30,32)/t15-,18-,21-/m0/s1/i/hD.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[deuterio-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?
(2S)-2-amino-N-[(2S)-1-[deuterio-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 446.53 g/mol, XLogP of 1.95, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[deuterio-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 123380763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).