(3S)-4-(1,3-benzodioxol-5-ylmethylamino)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid

C31H36N4O7 — CID 45379730

IUPAC(3S)-4-(1,3-benzodioxol-5-ylmethylamino)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccc2c(c1)OCO2)CC(=O)O
InChIInChI=1S/C31H36N4O7/c1-18(2)28(35-30(39)23-10-9-21-6-4-5-7-22(21)13-23)31(40)33-19(3)29(38)34-24(14-27(36)37)16-32-15-20-8-11-25-26(12-20)42-17-41-25/h4-13,18-19,24,28,32H,14-17H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)(H,36,37)/t19-,24-,28-/m0/s1
InChIKeyIWFCJEWGFKFPGV-LLIYUYTPSA-N
MW576.65 g/mol
LogP2.58
Rot. Bonds13

About (3S)-4-(1,3-benzodioxol-5-ylmethylamino)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid

(3S)-4-(1,3-benzodioxol-5-ylmethylamino)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid (PubChem CID 45379730) has the molecular formula C31H36N4O7 and a molecular weight of 576.65 g/mol. Its IUPAC name is (3S)-4-(1,3-benzodioxol-5-ylmethylamino)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(1,3-benzodioxol-5-ylmethylamino)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid
PubChem CID45379730
Molecular FormulaC31H36N4O7
Molecular Weight576.65 g/mol
Exact Mass576.26
IUPAC Name(3S)-4-(1,3-benzodioxol-5-ylmethylamino)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccc2c(c1)OCO2)CC(=O)O
InChIInChI=1S/C31H36N4O7/c1-18(2)28(35-30(39)23-10-9-21-6-4-5-7-22(21)13-23)31(40)33-19(3)29(38)34-24(14-27(36)37)16-32-15-20-8-11-25-26(12-20)42-17-41-25/h4-13,18-19,24,28,32H,14-17H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)(H,36,37)/t19-,24-,28-/m0/s1
InChIKeyIWFCJEWGFKFPGV-LLIYUYTPSA-N
XLogP2.58
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S)-4-(1,3-benzodioxol-5-ylmethylamino)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1,3-benzodioxol-5-ylmethylamino)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-(1,3-benzodioxol-5-ylmethylamino)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid (CID 45379730) is (3S)-4-(1,3-benzodioxol-5-ylmethylamino)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-(1,3-benzodioxol-5-ylmethylamino)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-(1,3-benzodioxol-5-ylmethylamino)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccc2c(c1)OCO2)CC(=O)O.
What is the InChIKey of (3S)-4-(1,3-benzodioxol-5-ylmethylamino)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid?
The InChIKey is IWFCJEWGFKFPGV-LLIYUYTPSA-N. The full InChI is InChI=1S/C31H36N4O7/c1-18(2)28(35-30(39)23-10-9-21-6-4-5-7-22(21)13-23)31(40)33-19(3)29(38)34-24(14-27(36)37)16-32-15-20-8-11-25-26(12-20)42-17-41-25/h4-13,18-19,24,28,32H,14-17H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)(H,36,37)/t19-,24-,28-/m0/s1.
What are the key properties of (3S)-4-(1,3-benzodioxol-5-ylmethylamino)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid?
(3S)-4-(1,3-benzodioxol-5-ylmethylamino)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid has a molecular weight of 576.65 g/mol, XLogP of 2.58, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(1,3-benzodioxol-5-ylmethylamino)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid is sourced from PubChem (CID 45379730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).