(3S)-3-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-(1H-indol-3-yl)butanoic acid

C39H39N5O6 — CID 70688003

IUPAC(3S)-3-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESCOc1ccc(C[C@H](N)C(=O)Nc2ccc(C(=O)N[C@H](CC(=O)O)Cc3c[nH]c4ccccc34)cc2OCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C39H39N5O6/c1-49-29-13-10-24(11-14-29)18-32(40)39(48)44-35-15-12-25(20-36(35)50-17-16-26-22-41-33-8-4-2-6-30(26)33)38(47)43-28(21-37(45)46)19-27-23-42-34-9-5-3-7-31(27)34/h2-15,20,22-23,28,32,41-42H,16-19,21,40H2,1H3,(H,43,47)(H,44,48)(H,45,46)/t28-,32-/m0/s1
InChIKeyNKAIOQWLURKEDJ-IUDBTDONSA-N
MW673.77 g/mol
LogP5.60
Rot. Bonds15

About (3S)-3-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-(1H-indol-3-yl)butanoic acid

(3S)-3-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-(1H-indol-3-yl)butanoic acid (PubChem CID 70688003) has the molecular formula C39H39N5O6 and a molecular weight of 673.77 g/mol. Its IUPAC name is (3S)-3-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-(1H-indol-3-yl)butanoic acid
PubChem CID70688003
Molecular FormulaC39H39N5O6
Molecular Weight673.77 g/mol
Exact Mass673.29
IUPAC Name(3S)-3-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESCOc1ccc(C[C@H](N)C(=O)Nc2ccc(C(=O)N[C@H](CC(=O)O)Cc3c[nH]c4ccccc34)cc2OCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C39H39N5O6/c1-49-29-13-10-24(11-14-29)18-32(40)39(48)44-35-15-12-25(20-36(35)50-17-16-26-22-41-33-8-4-2-6-30(26)33)38(47)43-28(21-37(45)46)19-27-23-42-34-9-5-3-7-31(27)34/h2-15,20,22-23,28,32,41-42H,16-19,21,40H2,1H3,(H,43,47)(H,44,48)(H,45,46)/t28-,32-/m0/s1
InChIKeyNKAIOQWLURKEDJ-IUDBTDONSA-N
XLogP5.60
TPSA171.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.77
LogP ≤ 55.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-(1H-indol-3-yl)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of (3S)-3-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-(1H-indol-3-yl)butanoic acid (CID 70688003) is (3S)-3-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for (3S)-3-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for (3S)-3-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-(1H-indol-3-yl)butanoic acid is COc1ccc(C[C@H](N)C(=O)Nc2ccc(C(=O)N[C@H](CC(=O)O)Cc3c[nH]c4ccccc34)cc2OCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of (3S)-3-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The InChIKey is NKAIOQWLURKEDJ-IUDBTDONSA-N. The full InChI is InChI=1S/C39H39N5O6/c1-49-29-13-10-24(11-14-29)18-32(40)39(48)44-35-15-12-25(20-36(35)50-17-16-26-22-41-33-8-4-2-6-30(26)33)38(47)43-28(21-37(45)46)19-27-23-42-34-9-5-3-7-31(27)34/h2-15,20,22-23,28,32,41-42H,16-19,21,40H2,1H3,(H,43,47)(H,44,48)(H,45,46)/t28-,32-/m0/s1.
What are the key properties of (3S)-3-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-(1H-indol-3-yl)butanoic acid?
(3S)-3-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 673.77 g/mol, XLogP of 5.60, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 70688003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).