(3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide

C40H54N4O2 — CID 157120495

IUPAC(3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide
SMILESCCC[C@H](CC(=O)NCC(C)C)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC)CC(=O)NCC(C)C)C4)cc3)cc2)C1
InChIInChI=1S/C40H54N4O2/c1-7-9-33(21-39(45)43-23-27(3)4)37-19-35(25-41-37)31-15-11-29(12-16-31)30-13-17-32(18-14-30)36-20-38(42-26-36)34(10-8-2)22-40(46)44-24-28(5)6/h11-18,25-28,33-34H,7-10,19-24H2,1-6H3,(H,43,45)(H,44,46)/t33-,34-/m1/s1
InChIKeyAHXJGSGBDSBZRH-KKLWWLSJSA-N
MW622.90 g/mol
LogP8.88
Rot. Bonds17

About (3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide

(3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide (PubChem CID 157120495) has the molecular formula C40H54N4O2 and a molecular weight of 622.90 g/mol. Its IUPAC name is (3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide.

Molecular Properties

Compound Name(3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide
PubChem CID157120495
Molecular FormulaC40H54N4O2
Molecular Weight622.90 g/mol
Exact Mass622.42
IUPAC Name(3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide
SMILESCCC[C@H](CC(=O)NCC(C)C)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC)CC(=O)NCC(C)C)C4)cc3)cc2)C1
InChIInChI=1S/C40H54N4O2/c1-7-9-33(21-39(45)43-23-27(3)4)37-19-35(25-41-37)31-15-11-29(12-16-31)30-13-17-32(18-14-30)36-20-38(42-26-36)34(10-8-2)22-40(46)44-24-28(5)6/h11-18,25-28,33-34H,7-10,19-24H2,1-6H3,(H,43,45)(H,44,46)/t33-,34-/m1/s1
InChIKeyAHXJGSGBDSBZRH-KKLWWLSJSA-N
XLogP8.88
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.90
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide with MolForge

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Related Compounds

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CID 142589363
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide
CID 155554090
2-(4-isobutylphenyl)-N-(2-{[2-(4-isobutylphenyl)propanoyl]amino}ethyl)propanamide
CID 4371481
(2E)-2-methoxyimino-N-[2-[2-[[(2E)-2-methoxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide
CID 155513547
(3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one
CID 148540786
(3R)-N-(2,2-dimethylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2,2-dimethylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-6,6,6-trifluorohexanamide
CID 159258198
2,2-dicyclohexyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]acetamide
CID 174435957
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CID 157259243
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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide?
The IUPAC name of (3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide (CID 157120495) is (3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide.
What is the SMILES notation for (3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide?
The canonical SMILES for (3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide is CCC[C@H](CC(=O)NCC(C)C)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC)CC(=O)NCC(C)C)C4)cc3)cc2)C1.
What is the InChIKey of (3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide?
The InChIKey is AHXJGSGBDSBZRH-KKLWWLSJSA-N. The full InChI is InChI=1S/C40H54N4O2/c1-7-9-33(21-39(45)43-23-27(3)4)37-19-35(25-41-37)31-15-11-29(12-16-31)30-13-17-32(18-14-30)36-20-38(42-26-36)34(10-8-2)22-40(46)44-24-28(5)6/h11-18,25-28,33-34H,7-10,19-24H2,1-6H3,(H,43,45)(H,44,46)/t33-,34-/m1/s1.
What are the key properties of (3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide?
(3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide has a molecular weight of 622.90 g/mol, XLogP of 8.88, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide is sourced from PubChem (CID 157120495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).