(3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid

C41H43N5O9 — CID 22858467

IUPAC(3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C(=O)Cc1ccc(O)cc1)C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1
InChIInChI=1S/C41H43N5O9/c1-41(2,3)55-40(54)45-33(21-28-23-43-32-11-7-6-10-30(28)32)38(52)46(35(48)20-24-13-16-29(47)17-14-24)39(53)34(22-36(49)50)44-37(51)31(42)19-25-12-15-26-8-4-5-9-27(26)18-25/h4-18,23,31,33-34,43,47H,19-22,42H2,1-3H3,(H,44,51)(H,45,54)(H,49,50)/t31-,33-,34-/m0/s1
InChIKeyWGZXZPUTDMPTLA-XLDNGHKCSA-N
MW749.82 g/mol
LogP4.12
Rot. Bonds13

About (3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 22858467) has the molecular formula C41H43N5O9 and a molecular weight of 749.82 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID22858467
Molecular FormulaC41H43N5O9
Molecular Weight749.82 g/mol
Exact Mass749.31
IUPAC Name(3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C(=O)Cc1ccc(O)cc1)C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1
InChIInChI=1S/C41H43N5O9/c1-41(2,3)55-40(54)45-33(21-28-23-43-32-11-7-6-10-30(28)32)38(52)46(35(48)20-24-13-16-29(47)17-14-24)39(53)34(22-36(49)50)44-37(51)31(42)19-25-12-15-26-8-4-5-9-27(26)18-25/h4-18,23,31,33-34,43,47H,19-22,42H2,1-3H3,(H,44,51)(H,45,54)(H,49,50)/t31-,33-,34-/m0/s1
InChIKeyWGZXZPUTDMPTLA-XLDNGHKCSA-N
XLogP4.12
TPSA221.22 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.82
LogP ≤ 54.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 22858461
(3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid
CID 67911966
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 25034079
(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 10676757
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19951582
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 70171367
2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 22610841
benzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate
CID 67739974
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 175936396
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 11384252
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid (CID 22858467) is (3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C(=O)Cc1ccc(O)cc1)C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1.
What is the InChIKey of (3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is WGZXZPUTDMPTLA-XLDNGHKCSA-N. The full InChI is InChI=1S/C41H43N5O9/c1-41(2,3)55-40(54)45-33(21-28-23-43-32-11-7-6-10-30(28)32)38(52)46(35(48)20-24-13-16-29(47)17-14-24)39(53)34(22-36(49)50)44-37(51)31(42)19-25-12-15-26-8-4-5-9-27(26)18-25/h4-18,23,31,33-34,43,47H,19-22,42H2,1-3H3,(H,44,51)(H,45,54)(H,49,50)/t31-,33-,34-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 749.82 g/mol, XLogP of 4.12, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22858467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).