(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

C42H45N5O9 — CID 22858461

IUPAC(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
SMILESCOc1cccc(CC(=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C42H45N5O9/c1-42(2,3)56-41(54)46-34(22-29-24-44-33-15-8-7-14-31(29)33)39(52)47(36(48)21-25-10-9-13-30(19-25)55-4)40(53)35(23-37(49)50)45-38(51)32(43)20-26-16-17-27-11-5-6-12-28(27)18-26/h5-19,24,32,34-35,44H,20-23,43H2,1-4H3,(H,45,51)(H,46,54)(H,49,50)/t32-,34-,35-/m0/s1
InChIKeyUDWNUENDMFKMRJ-SYRLMZQMSA-N
MW763.85 g/mol
LogP4.42
Rot. Bonds14

About (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

(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 (PubChem CID 22858461) has the molecular formula C42H45N5O9 and a molecular weight of 763.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22858461
Molecular FormulaC42H45N5O9
Molecular Weight763.85 g/mol
Exact Mass763.32
IUPAC Name(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
SMILESCOc1cccc(CC(=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C42H45N5O9/c1-42(2,3)56-41(54)46-34(22-29-24-44-33-15-8-7-14-31(29)33)39(52)47(36(48)21-25-10-9-13-30(19-25)55-4)40(53)35(23-37(49)50)45-38(51)32(43)20-26-16-17-27-11-5-6-12-28(27)18-26/h5-19,24,32,34-35,44H,20-23,43H2,1-4H3,(H,45,51)(H,46,54)(H,49,50)/t32-,34-,35-/m0/s1
InChIKeyUDWNUENDMFKMRJ-SYRLMZQMSA-N
XLogP4.42
TPSA210.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.85
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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
tert-butyl N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(2-phenylacetyl)carbamate
CID 68881126
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
(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 (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
(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
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 22809500
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(CC(=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)c1.
What is the InChIKey of (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?
The InChIKey is UDWNUENDMFKMRJ-SYRLMZQMSA-N. The full InChI is InChI=1S/C42H45N5O9/c1-42(2,3)56-41(54)46-34(22-29-24-44-33-15-8-7-14-31(29)33)39(52)47(36(48)21-25-10-9-13-30(19-25)55-4)40(53)35(23-37(49)50)45-38(51)32(43)20-26-16-17-27-11-5-6-12-28(27)18-26/h5-19,24,32,34-35,44H,20-23,43H2,1-4H3,(H,45,51)(H,46,54)(H,49,50)/t32-,34-,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 763.85 g/mol, XLogP of 4.42, 14 rotatable bonds, 5 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-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22858461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).