(3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide

C40H54N4O2 — CID 148893237

IUPAC(3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide
SMILESCC(C)CNC(=O)C[C@H](C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H](CC(=O)NCC(C)C)C(C)C)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C40H54N4O2/c1-25(2)21-43-39(45)19-35(27(5)6)37-17-33(23-41-37)31-13-9-29(10-14-31)30-11-15-32(16-12-30)34-18-38(42-24-34)36(28(7)8)20-40(46)44-22-26(3)4/h9-16,23-28,35-36H,17-22H2,1-8H3,(H,43,45)(H,44,46)/t35-,36-/m0/s1
InChIKeyPFITYSCUWQBOEI-ZPGRZCPFSA-N
MW622.90 g/mol
LogP8.59
Rot. Bonds15

About (3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide

(3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide (PubChem CID 148893237) has the molecular formula C40H54N4O2 and a molecular weight of 622.90 g/mol. Its IUPAC name is (3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide.

Molecular Properties

Compound Name(3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide
PubChem CID148893237
Molecular FormulaC40H54N4O2
Molecular Weight622.90 g/mol
Exact Mass622.42
IUPAC Name(3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide
SMILESCC(C)CNC(=O)C[C@H](C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H](CC(=O)NCC(C)C)C(C)C)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C40H54N4O2/c1-25(2)21-43-39(45)19-35(27(5)6)37-17-33(23-41-37)31-13-9-29(10-14-31)30-11-15-32(16-12-30)34-18-38(42-24-34)36(28(7)8)20-40(46)44-22-26(3)4/h9-16,23-28,35-36H,17-22H2,1-8H3,(H,43,45)(H,44,46)/t35-,36-/m0/s1
InChIKeyPFITYSCUWQBOEI-ZPGRZCPFSA-N
XLogP8.59
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.90
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide 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
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(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
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Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide?
The IUPAC name of (3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide (CID 148893237) is (3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide.
What is the SMILES notation for (3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide?
The canonical SMILES for (3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide is CC(C)CNC(=O)C[C@H](C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H](CC(=O)NCC(C)C)C(C)C)C4)cc3)cc2)C1)C(C)C.
What is the InChIKey of (3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide?
The InChIKey is PFITYSCUWQBOEI-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H54N4O2/c1-25(2)21-43-39(45)19-35(27(5)6)37-17-33(23-41-37)31-13-9-29(10-14-31)30-11-15-32(16-12-30)34-18-38(42-24-34)36(28(7)8)20-40(46)44-22-26(3)4/h9-16,23-28,35-36H,17-22H2,1-8H3,(H,43,45)(H,44,46)/t35-,36-/m0/s1.
What are the key properties of (3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide?
(3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide has a molecular weight of 622.90 g/mol, XLogP of 8.59, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide is sourced from PubChem (CID 148893237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).