(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid

C33H34N4O7 — CID 70099930

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)c2c[nH]c3ccccc23)cc1)C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C33H34N4O7/c1-19(2)13-27(33(42)37-26(16-31(39)40)21-9-12-28-29(15-21)44-18-43-28)36-30(38)14-20-7-10-22(11-8-20)35-32(41)24-17-34-25-6-4-3-5-23(24)25/h3-12,15,17,19,26-27,34H,13-14,16,18H2,1-2H3,(H,35,41)(H,36,38)(H,37,42)(H,39,40)/t26-,27-/m0/s1
InChIKeyGLAATSPSQAAILZ-SVBPBHIXSA-N
MW598.66 g/mol
LogP4.55
Rot. Bonds12

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 70099930) has the molecular formula C33H34N4O7 and a molecular weight of 598.66 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
PubChem CID70099930
Molecular FormulaC33H34N4O7
Molecular Weight598.66 g/mol
Exact Mass598.24
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)c2c[nH]c3ccccc23)cc1)C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C33H34N4O7/c1-19(2)13-27(33(42)37-26(16-31(39)40)21-9-12-28-29(15-21)44-18-43-28)36-30(38)14-20-7-10-22(11-8-20)35-32(41)24-17-34-25-6-4-3-5-23(24)25/h3-12,15,17,19,26-27,34H,13-14,16,18H2,1-2H3,(H,35,41)(H,36,38)(H,37,42)(H,39,40)/t26-,27-/m0/s1
InChIKeyGLAATSPSQAAILZ-SVBPBHIXSA-N
XLogP4.55
TPSA158.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.66
LogP ≤ 54.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid
CID 22316509
3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid
CID 11995508
3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid
CID 22316520
3-(1,3-benzodioxol-5-yl)-3-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-yloxyphenoxy]acetyl]amino]pentanoyl]amino]propanoic acid
CID 22946931
1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea
CID 17270202
(2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70102084
N-(4-phenylphenyl)-1H-indole-3-carboxamide
CID 17447542
N-(4-ethylphenyl)-1H-indole-3-carboxamide;molecular hydrogen
CID 159635618
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 8774768
N-[4-(2-hydroxyethyl)phenyl]-1H-indole-3-carboxamide
CID 61221955
3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22946960
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide
CID 41042249

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid (CID 70099930) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)c2c[nH]c3ccccc23)cc1)C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is GLAATSPSQAAILZ-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H34N4O7/c1-19(2)13-27(33(42)37-26(16-31(39)40)21-9-12-28-29(15-21)44-18-43-28)36-30(38)14-20-7-10-22(11-8-20)35-32(41)24-17-34-25-6-4-3-5-23(24)25/h3-12,15,17,19,26-27,34H,13-14,16,18H2,1-2H3,(H,35,41)(H,36,38)(H,37,42)(H,39,40)/t26-,27-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 598.66 g/mol, XLogP of 4.55, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 70099930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).