(2S)-2-[[(2R)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide

C24H26BrN5O4 — CID 118709357

IUPAC(2S)-2-[[(2R)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
SMILESCC(=O)N[C@H](Cc1c[nH]c2c(Br)cccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIInChI=1S/C24H26BrN5O4/c1-14(31)29-20(11-16-12-27-22-17(16)8-5-9-18(22)25)24(34)30-19(23(33)28-13-21(26)32)10-15-6-3-2-4-7-15/h2-9,12,19-20,27H,10-11,13H2,1H3,(H2,26,32)(H,28,33)(H,29,31)(H,30,34)/t19-,20+/m0/s1
InChIKeyBAUDSBYBQBRGQC-VQTJNVASSA-N
MW528.41 g/mol
LogP1.31
Rot. Bonds10

About (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide

(2S)-2-[[(2R)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide (PubChem CID 118709357) has the molecular formula C24H26BrN5O4 and a molecular weight of 528.41 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
PubChem CID118709357
Molecular FormulaC24H26BrN5O4
Molecular Weight528.41 g/mol
Exact Mass527.12
IUPAC Name(2S)-2-[[(2R)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
SMILESCC(=O)N[C@H](Cc1c[nH]c2c(Br)cccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIInChI=1S/C24H26BrN5O4/c1-14(31)29-20(11-16-12-27-22-17(16)8-5-9-18(22)25)24(34)30-19(23(33)28-13-21(26)32)10-15-6-3-2-4-7-15/h2-9,12,19-20,27H,10-11,13H2,1H3,(H2,26,32)(H,28,33)(H,29,31)(H,30,34)/t19-,20+/m0/s1
InChIKeyBAUDSBYBQBRGQC-VQTJNVASSA-N
XLogP1.31
TPSA146.18 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.41
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
CID 118709360
(2S)-2-[[(2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
CID 118709354
(2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid
CID 11336314
(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-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide
CID 15923665
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18239593
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 155528616
4-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
CID 55815927
ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 16738402
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CID 15923651
(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
(2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
CID 73345724

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide (CID 118709357) is (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-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-(7-bromo-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide is CC(=O)N[C@H](Cc1c[nH]c2c(Br)cccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide?
The InChIKey is BAUDSBYBQBRGQC-VQTJNVASSA-N. The full InChI is InChI=1S/C24H26BrN5O4/c1-14(31)29-20(11-16-12-27-22-17(16)8-5-9-18(22)25)24(34)30-19(23(33)28-13-21(26)32)10-15-6-3-2-4-7-15/h2-9,12,19-20,27H,10-11,13H2,1H3,(H2,26,32)(H,28,33)(H,29,31)(H,30,34)/t19-,20+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide?
(2S)-2-[[(2R)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide has a molecular weight of 528.41 g/mol, XLogP of 1.31, 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-(7-bromo-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide is sourced from PubChem (CID 118709357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).