(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-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid

C43H49N5O8 — CID 10557072

IUPAC(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-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCOc1ccccc1CCNC(=O)[C@H](CC(=O)O)NC(=O)[C@](C)(Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C43H49N5O8/c1-42(2,3)56-41(54)47-34(23-31-26-45-33-16-10-9-15-32(31)33)39(52)48-43(4,25-27-18-19-28-12-6-7-14-30(28)22-27)40(53)46-35(24-37(49)50)38(51)44-21-20-29-13-8-11-17-36(29)55-5/h6-19,22,26,34-35,45H,20-21,23-25H2,1-5H3,(H,44,51)(H,46,53)(H,47,54)(H,48,52)(H,49,50)/t34-,35-,43-/m0/s1
InChIKeyGSKRJOYEGUJQKM-JNUZFYGQSA-N
MW763.89 g/mol
LogP5.20
Rot. Bonds16

About (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-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid

(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-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 10557072) has the molecular formula C43H49N5O8 and a molecular weight of 763.89 g/mol. Its IUPAC name is (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-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(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-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid
PubChem CID10557072
Molecular FormulaC43H49N5O8
Molecular Weight763.89 g/mol
Exact Mass763.36
IUPAC Name(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-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCOc1ccccc1CCNC(=O)[C@H](CC(=O)O)NC(=O)[C@](C)(Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C43H49N5O8/c1-42(2,3)56-41(54)47-34(23-31-26-45-33-16-10-9-15-32(31)33)39(52)48-43(4,25-27-18-19-28-12-6-7-14-30(28)22-27)40(53)46-35(24-37(49)50)38(51)44-21-20-29-13-8-11-17-36(29)55-5/h6-19,22,26,34-35,45H,20-21,23-25H2,1-5H3,(H,44,51)(H,46,53)(H,47,54)(H,48,52)(H,49,50)/t34-,35-,43-/m0/s1
InChIKeyGSKRJOYEGUJQKM-JNUZFYGQSA-N
XLogP5.20
TPSA187.95 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.89
LogP ≤ 55.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (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-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(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-oxo-4-(2-phenylethylamino)butanoic acid
CID 10532990
(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
tert-butyl N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 18711626
(3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid
CID 70202703
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
(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
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
(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
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
(3R)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 11490965
tert-butyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 156554407
2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 147731733

Frequently Asked Questions

What is the IUPAC name of (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-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of (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-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid (CID 10557072) is (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-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for (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-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for (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-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid is COc1ccccc1CCNC(=O)[C@H](CC(=O)O)NC(=O)[C@](C)(Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of (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-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is GSKRJOYEGUJQKM-JNUZFYGQSA-N. The full InChI is InChI=1S/C43H49N5O8/c1-42(2,3)56-41(54)47-34(23-31-26-45-33-16-10-9-15-32(31)33)39(52)48-43(4,25-27-18-19-28-12-6-7-14-30(28)22-27)40(53)46-35(24-37(49)50)38(51)44-21-20-29-13-8-11-17-36(29)55-5/h6-19,22,26,34-35,45H,20-21,23-25H2,1-5H3,(H,44,51)(H,46,53)(H,47,54)(H,48,52)(H,49,50)/t34-,35-,43-/m0/s1.
What are the key properties of (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-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid?
(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-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 763.89 g/mol, XLogP of 5.20, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 10557072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).