(2S)-2-[[(2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide

C24H26ClN5O4 — CID 118709354

IUPAC(2S)-2-[[(2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
SMILESCC(=O)N[C@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIInChI=1S/C24H26ClN5O4/c1-14(31)29-21(10-16-12-27-19-8-7-17(25)11-18(16)19)24(34)30-20(23(33)28-13-22(26)32)9-15-5-3-2-4-6-15/h2-8,11-12,20-21,27H,9-10,13H2,1H3,(H2,26,32)(H,28,33)(H,29,31)(H,30,34)/t20-,21+/m0/s1
InChIKeyCJPOSFRQJQCDBU-LEWJYISDSA-N
MW483.96 g/mol
LogP1.20
Rot. Bonds10

About (2S)-2-[[(2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide

(2S)-2-[[(2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide (PubChem CID 118709354) has the molecular formula C24H26ClN5O4 and a molecular weight of 483.96 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
PubChem CID118709354
Molecular FormulaC24H26ClN5O4
Molecular Weight483.96 g/mol
Exact Mass483.17
IUPAC Name(2S)-2-[[(2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
SMILESCC(=O)N[C@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIInChI=1S/C24H26ClN5O4/c1-14(31)29-21(10-16-12-27-19-8-7-17(25)11-18(16)19)24(34)30-20(23(33)28-13-22(26)32)9-15-5-3-2-4-6-15/h2-8,11-12,20-21,27H,9-10,13H2,1H3,(H2,26,32)(H,28,33)(H,29,31)(H,30,34)/t20-,21+/m0/s1
InChIKeyCJPOSFRQJQCDBU-LEWJYISDSA-N
XLogP1.20
TPSA146.18 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2R)-2-acetamido-3-(5-nitro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
CID 118709358
(2S)-2-[[(2R)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
CID 118709357
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide
CID 15923665
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoic acid
CID 175923397
(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 35806397
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18239593
4-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
CID 55815927
(2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propanoylamino)propan-2-yl]pentanamide
CID 25262852
(2S)-2-[[(2S)-2-acetamido-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10216569
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18479911
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 19941123
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 134611627

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide (CID 118709354) is (2S)-2-[[(2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide is CC(=O)N[C@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-2-[[(2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide?
The InChIKey is CJPOSFRQJQCDBU-LEWJYISDSA-N. The full InChI is InChI=1S/C24H26ClN5O4/c1-14(31)29-21(10-16-12-27-19-8-7-17(25)11-18(16)19)24(34)30-20(23(33)28-13-22(26)32)9-15-5-3-2-4-6-15/h2-8,11-12,20-21,27H,9-10,13H2,1H3,(H2,26,32)(H,28,33)(H,29,31)(H,30,34)/t20-,21+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide?
(2S)-2-[[(2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide has a molecular weight of 483.96 g/mol, XLogP of 1.20, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide is sourced from PubChem (CID 118709354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).