(3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide

C36H40N6O4 — CID 56683733

IUPAC(3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide
SMILESCOc1ccc(C[C@H](N)C(=O)N2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)[C@H](C(=O)NCCc3c[nH]c4ccccc34)C2)cc1
InChIInChI=1S/C36H40N6O4/c1-46-26-12-10-23(11-13-26)18-31(37)36(45)42-21-29(34(43)38-16-14-24-19-40-32-8-4-2-6-27(24)32)30(22-42)35(44)39-17-15-25-20-41-33-9-5-3-7-28(25)33/h2-13,19-20,29-31,40-41H,14-18,21-22,37H2,1H3,(H,38,43)(H,39,44)/t29-,30-,31+/m1/s1
InChIKeyINCWVUCMXOJLNR-OLUZHXLYSA-N
MW620.75 g/mol
LogP3.32
Rot. Bonds12

About (3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide

(3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 56683733) has the molecular formula C36H40N6O4 and a molecular weight of 620.75 g/mol. Its IUPAC name is (3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide
PubChem CID56683733
Molecular FormulaC36H40N6O4
Molecular Weight620.75 g/mol
Exact Mass620.31
IUPAC Name(3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide
SMILESCOc1ccc(C[C@H](N)C(=O)N2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)[C@H](C(=O)NCCc3c[nH]c4ccccc34)C2)cc1
InChIInChI=1S/C36H40N6O4/c1-46-26-12-10-23(11-13-26)18-31(37)36(45)42-21-29(34(43)38-16-14-24-19-40-32-8-4-2-6-27(24)32)30(22-42)35(44)39-17-15-25-20-41-33-9-5-3-7-28(25)33/h2-13,19-20,29-31,40-41H,14-18,21-22,37H2,1H3,(H,38,43)(H,39,44)/t29-,30-,31+/m1/s1
InChIKeyINCWVUCMXOJLNR-OLUZHXLYSA-N
XLogP3.32
TPSA145.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.75
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide (CID 56683733) is (3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide is COc1ccc(C[C@H](N)C(=O)N2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)[C@H](C(=O)NCCc3c[nH]c4ccccc34)C2)cc1.
What is the InChIKey of (3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide?
The InChIKey is INCWVUCMXOJLNR-OLUZHXLYSA-N. The full InChI is InChI=1S/C36H40N6O4/c1-46-26-12-10-23(11-13-26)18-31(37)36(45)42-21-29(34(43)38-16-14-24-19-40-32-8-4-2-6-27(24)32)30(22-42)35(44)39-17-15-25-20-41-33-9-5-3-7-28(25)33/h2-13,19-20,29-31,40-41H,14-18,21-22,37H2,1H3,(H,38,43)(H,39,44)/t29-,30-,31+/m1/s1.
What are the key properties of (3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide?
(3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 620.75 g/mol, XLogP of 3.32, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 56683733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).