(2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C42H38N6O4 — CID 71598193

IUPAC(2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@H]3CCCN3C(=O)c3c[nH]c4ccccc34)cc2)cc1)[C@H]1CCCN1C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C42H38N6O4/c49-39(37-11-5-23-47(37)41(51)33-25-43-35-9-3-1-7-31(33)35)45-29-19-15-27(16-20-29)13-14-28-17-21-30(22-18-28)46-40(50)38-12-6-24-48(38)42(52)34-26-44-36-10-4-2-8-32(34)36/h1-4,7-10,13-22,25-26,37-38,43-44H,5-6,11-12,23-24H2,(H,45,49)(H,46,50)/b14-13+/t37-,38-/m1/s1
InChIKeyVWLWCCWBNMDNPF-UGEWRYHISA-N
MW690.80 g/mol
LogP7.31
Rot. Bonds8

About (2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 71598193) has the molecular formula C42H38N6O4 and a molecular weight of 690.80 g/mol. Its IUPAC name is (2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID71598193
Molecular FormulaC42H38N6O4
Molecular Weight690.80 g/mol
Exact Mass690.30
IUPAC Name(2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@H]3CCCN3C(=O)c3c[nH]c4ccccc34)cc2)cc1)[C@H]1CCCN1C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C42H38N6O4/c49-39(37-11-5-23-47(37)41(51)33-25-43-35-9-3-1-7-31(33)35)45-29-19-15-27(16-20-29)13-14-28-17-21-30(22-18-28)46-40(50)38-12-6-24-48(38)42(52)34-26-44-36-10-4-2-8-32(34)36/h1-4,7-10,13-22,25-26,37-38,43-44H,5-6,11-12,23-24H2,(H,45,49)(H,46,50)/b14-13+/t37-,38-/m1/s1
InChIKeyVWLWCCWBNMDNPF-UGEWRYHISA-N
XLogP7.31
TPSA130.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.80
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Gramicidin A
CID 16132269
Gramicidina
CID 16130140
Gramicidin D
CID 45267103
Spantide
CID 44458789
Gramicidin
CID 16170150
2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 2176767
c[L-Phe-D-pro-L-Phe-L-trp]
CID 44583372
Pmx-205
CID 6918845
spantide II
CID 16131028
Pmx-53
CID 6918468
Phenylglycine-01
CID 4695397
Cyclo-(L-Trp-L-Trp)
CID 7091706

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 71598193) is (2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@H]3CCCN3C(=O)c3c[nH]c4ccccc34)cc2)cc1)[C@H]1CCCN1C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is VWLWCCWBNMDNPF-UGEWRYHISA-N. The full InChI is InChI=1S/C42H38N6O4/c49-39(37-11-5-23-47(37)41(51)33-25-43-35-9-3-1-7-31(33)35)45-29-19-15-27(16-20-29)13-14-28-17-21-30(22-18-28)46-40(50)38-12-6-24-48(38)42(52)34-26-44-36-10-4-2-8-32(34)36/h1-4,7-10,13-22,25-26,37-38,43-44H,5-6,11-12,23-24H2,(H,45,49)(H,46,50)/b14-13+/t37-,38-/m1/s1.
What are the key properties of (2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 690.80 g/mol, XLogP of 7.31, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71598193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).