(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid

C43H49N5O9 — CID 14629436

IUPAC(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C43H49N5O9/c1-29(2)22-37(42(53)54)47-41(52)36(23-30-12-6-3-7-13-30)46-39(50)26-44-38(49)25-45-40(51)35(48-43(55)57-28-33-16-10-5-11-17-33)24-31-18-20-34(21-19-31)56-27-32-14-8-4-9-15-32/h3-21,29,35-37H,22-28H2,1-2H3,(H,44,49)(H,45,51)(H,46,50)(H,47,52)(H,48,55)(H,53,54)/t35-,36-,37-/m0/s1
InChIKeyXFALPOAHQSLEGJ-FSEITFBQSA-N
MW779.89 g/mol
LogP3.68
Rot. Bonds21

About (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid (PubChem CID 14629436) has the molecular formula C43H49N5O9 and a molecular weight of 779.89 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid
PubChem CID14629436
Molecular FormulaC43H49N5O9
Molecular Weight779.89 g/mol
Exact Mass779.35
IUPAC Name(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C43H49N5O9/c1-29(2)22-37(42(53)54)47-41(52)36(23-30-12-6-3-7-13-30)46-39(50)26-44-38(49)25-45-40(51)35(48-43(55)57-28-33-16-10-5-11-17-33)24-31-18-20-34(21-19-31)56-27-32-14-8-4-9-15-32/h3-21,29,35-37H,22-28H2,1-2H3,(H,44,49)(H,45,51)(H,46,50)(H,47,52)(H,48,55)(H,53,54)/t35-,36-,37-/m0/s1
InChIKeyXFALPOAHQSLEGJ-FSEITFBQSA-N
XLogP3.68
TPSA201.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.89
LogP ≤ 53.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid with MolForge

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Related Compounds

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CID 460207
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-((4-(phenylmethoxy)phenyl)methyl)-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
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6-[{(2s)-2-Amino-3-[4-(Benzyloxy)phenyl]propyl}(Hydroxy)amino]-6-Oxohexanoic Acid)
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N-{(2s,3r)-3-Amino-4-[4-(Benzyloxy)phenyl]-2-Hydroxybutanoyl}-L-Leucine
CID 50919282
Carbobenzoxy-l-phenylalanyl-l-tyrosine
CID 44284219
Mdl 73669
CID 196948

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid (CID 14629436) is (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid?
The InChIKey is XFALPOAHQSLEGJ-FSEITFBQSA-N. The full InChI is InChI=1S/C43H49N5O9/c1-29(2)22-37(42(53)54)47-41(52)36(23-30-12-6-3-7-13-30)46-39(50)26-44-38(49)25-45-40(51)35(48-43(55)57-28-33-16-10-5-11-17-33)24-31-18-20-34(21-19-31)56-27-32-14-8-4-9-15-32/h3-21,29,35-37H,22-28H2,1-2H3,(H,44,49)(H,45,51)(H,46,50)(H,47,52)(H,48,55)(H,53,54)/t35-,36-,37-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid has a molecular weight of 779.89 g/mol, XLogP of 3.68, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 14629436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).