(3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

C39H49N5O7 — CID 118719290

IUPAC(3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C39H49N5O7/c1-6-7-18-31(37(49)44(5)33(38(50)51-39(2,3)4)21-26-23-41-30-19-11-10-17-28(26)30)42-36(48)32(22-34(45)46)43-35(47)29(40)20-25-15-12-14-24-13-8-9-16-27(24)25/h8-17,19,23,29,31-33,41H,6-7,18,20-22,40H2,1-5H3,(H,42,48)(H,43,47)(H,45,46)/t29-,31-,32-,33+/m0/s1
InChIKeyAKMAQRSSWLEOTI-DMBLRCPMSA-N
MW699.85 g/mol
LogP4.24
Rot. Bonds16

About (3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 118719290) has the molecular formula C39H49N5O7 and a molecular weight of 699.85 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
PubChem CID118719290
Molecular FormulaC39H49N5O7
Molecular Weight699.85 g/mol
Exact Mass699.36
IUPAC Name(3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C39H49N5O7/c1-6-7-18-31(37(49)44(5)33(38(50)51-39(2,3)4)21-26-23-41-30-19-11-10-17-28(26)30)42-36(48)32(22-34(45)46)43-35(47)29(40)20-25-15-12-14-24-13-8-9-16-27(24)25/h8-17,19,23,29,31-33,41H,6-7,18,20-22,40H2,1-5H3,(H,42,48)(H,43,47)(H,45,46)/t29-,31-,32-,33+/m0/s1
InChIKeyAKMAQRSSWLEOTI-DMBLRCPMSA-N
XLogP4.24
TPSA183.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.85
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
CID 118719285
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175774262
tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate
CID 163827195
6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 19943317
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 11384252
(3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 175774210
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 19943589
6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoic acid
CID 19943477
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
CID 10746830
(3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 71728347
(3S)-3-[[(2S)-2-[[(2S)-2-[3-[4-(4-aminobutanoylamino)butanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 164855441
6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 19943457

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (CID 118719290) is (3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is AKMAQRSSWLEOTI-DMBLRCPMSA-N. The full InChI is InChI=1S/C39H49N5O7/c1-6-7-18-31(37(49)44(5)33(38(50)51-39(2,3)4)21-26-23-41-30-19-11-10-17-28(26)30)42-36(48)32(22-34(45)46)43-35(47)29(40)20-25-15-12-14-24-13-8-9-16-27(24)25/h8-17,19,23,29,31-33,41H,6-7,18,20-22,40H2,1-5H3,(H,42,48)(H,43,47)(H,45,46)/t29-,31-,32-,33+/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 699.85 g/mol, XLogP of 4.24, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118719290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).