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

C30H36N6O4 — CID 56663377

IUPAC(3S,4S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide
SMILESC[C@@H](O)[C@H](N)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C30H36N6O4/c1-18(37)27(31)30(40)36-16-23(28(38)32-12-10-19-14-34-25-8-4-2-6-21(19)25)24(17-36)29(39)33-13-11-20-15-35-26-9-5-3-7-22(20)26/h2-9,14-15,18,23-24,27,34-35,37H,10-13,16-17,31H2,1H3,(H,32,38)(H,33,39)/t18-,23-,24-,27+/m1/s1
InChIKeyNGACGUDUWFGZLO-SMQQHAMCSA-N
MW544.66 g/mol
LogP1.45
Rot. Bonds10

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

(3S,4S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 56663377) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is (3S,4S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide
PubChem CID56663377
Molecular FormulaC30H36N6O4
Molecular Weight544.66 g/mol
Exact Mass544.28
IUPAC Name(3S,4S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide
SMILESC[C@@H](O)[C@H](N)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C30H36N6O4/c1-18(37)27(31)30(40)36-16-23(28(38)32-12-10-19-14-34-25-8-4-2-6-21(19)25)24(17-36)29(39)33-13-11-20-15-35-26-9-5-3-7-22(20)26/h2-9,14-15,18,23-24,27,34-35,37H,10-13,16-17,31H2,1H3,(H,32,38)(H,33,39)/t18-,23-,24-,27+/m1/s1
InChIKeyNGACGUDUWFGZLO-SMQQHAMCSA-N
XLogP1.45
TPSA156.34 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 51.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 56659909
(2S)-2-amino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
CID 119263369
2-[2-(1H-indol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791887
N-[2-(1H-indol-3-yl)ethyl]-4-(methylamino)oxolane-3-carboxamide
CID 66267223
1-N-[2-(1H-indol-3-yl)ethyl]-2-N-(2-phenylethyl)cyclopropane-1,2-dicarboxamide
CID 109137338
1-(3-hydroxy-4-methylpentyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 111503815
1-N-benzyl-2-N-[2-(1H-indol-3-yl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109134996
2-N-[2-(1H-indol-3-yl)ethyl]-1-N-(2-propan-2-ylphenyl)cyclopropane-1,2-dicarboxamide
CID 109138524
4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 112528864
4-N-butan-2-yl-1-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1,4-dicarboxamide
CID 109145446
2-N-[2-(1H-indol-3-yl)ethyl]-1-N-methyl-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109138511
1-N-(2-ethylphenyl)-2-N-[2-(1H-indol-3-yl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109138520

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3S,4S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide (CID 56663377) is (3S,4S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-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,3R)-2-amino-3-hydroxybutanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3S,4S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide is C[C@@H](O)[C@H](N)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1.
What is the InChIKey of (3S,4S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide?
The InChIKey is NGACGUDUWFGZLO-SMQQHAMCSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-18(37)27(31)30(40)36-16-23(28(38)32-12-10-19-14-34-25-8-4-2-6-21(19)25)24(17-36)29(39)33-13-11-20-15-35-26-9-5-3-7-22(20)26/h2-9,14-15,18,23-24,27,34-35,37H,10-13,16-17,31H2,1H3,(H,32,38)(H,33,39)/t18-,23-,24-,27+/m1/s1.
What are the key properties of (3S,4S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide?
(3S,4S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 544.66 g/mol, XLogP of 1.45, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 56663377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).