(2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one

C34H46N4O2 — CID 166927364

IUPAC(2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one
SMILESCC(C)N[C@@H](Cc1cn(-n2cc(C[C@H](NC(C)C)C(=O)C(C)C)c3ccccc32)c2ccccc12)C(=O)C(C)C
InChIInChI=1S/C34H46N4O2/c1-21(2)33(39)29(35-23(5)6)17-25-19-37(31-15-11-9-13-27(25)31)38-20-26(28-14-10-12-16-32(28)38)18-30(36-24(7)8)34(40)22(3)4/h9-16,19-24,29-30,35-36H,17-18H2,1-8H3/t29-,30-/m0/s1
InChIKeyFENYVJCCGXSUKQ-KYJUHHDHSA-N
MW542.77 g/mol
LogP6.18
Rot. Bonds13

About (2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one

(2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one (PubChem CID 166927364) has the molecular formula C34H46N4O2 and a molecular weight of 542.77 g/mol. Its IUPAC name is (2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one.

Molecular Properties

Compound Name(2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one
PubChem CID166927364
Molecular FormulaC34H46N4O2
Molecular Weight542.77 g/mol
Exact Mass542.36
IUPAC Name(2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one
SMILESCC(C)N[C@@H](Cc1cn(-n2cc(C[C@H](NC(C)C)C(=O)C(C)C)c3ccccc32)c2ccccc12)C(=O)C(C)C
InChIInChI=1S/C34H46N4O2/c1-21(2)33(39)29(35-23(5)6)17-25-19-37(31-15-11-9-13-27(25)31)38-20-26(28-14-10-12-16-32(28)38)18-30(36-24(7)8)34(40)22(3)4/h9-16,19-24,29-30,35-36H,17-18H2,1-8H3/t29-,30-/m0/s1
InChIKeyFENYVJCCGXSUKQ-KYJUHHDHSA-N
XLogP6.18
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one with MolForge

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Related Compounds

(2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one
CID 177080560
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)-3-phenyl-2-(propan-2-ylamino)propanamide
CID 171756988
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
methyl 2-[3-(2-aminopropyl)indol-1-yl]acetate
CID 170891361
4-methyl-2-(propan-2-ylamino)-1-thiophen-3-ylpentan-3-one
CID 59838371
1-[4-(2-fluorophenyl)phenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one
CID 143676805
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
fermium;(2S)-3-(1-methylindol-3-yl)-2-(oxomethylamino)propanoic acid
CID 168915547
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126482760
amino 3-[(2R)-2-aminopropyl]indole-1-carboxylate
CID 57120614

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one?
The IUPAC name of (2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one (CID 166927364) is (2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one.
What is the SMILES notation for (2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one?
The canonical SMILES for (2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one is CC(C)N[C@@H](Cc1cn(-n2cc(C[C@H](NC(C)C)C(=O)C(C)C)c3ccccc32)c2ccccc12)C(=O)C(C)C.
What is the InChIKey of (2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one?
The InChIKey is FENYVJCCGXSUKQ-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H46N4O2/c1-21(2)33(39)29(35-23(5)6)17-25-19-37(31-15-11-9-13-27(25)31)38-20-26(28-14-10-12-16-32(28)38)18-30(36-24(7)8)34(40)22(3)4/h9-16,19-24,29-30,35-36H,17-18H2,1-8H3/t29-,30-/m0/s1.
What are the key properties of (2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one?
(2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one has a molecular weight of 542.77 g/mol, XLogP of 6.18, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one is sourced from PubChem (CID 166927364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).