methyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate

C39H41N5O7 — CID 57391133

IUPACmethyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate
SMILESCOC(=O)C1=C2CCC(C(=O)N[C@@H](CCc3c[nH]c4ccccc34)C(=O)N(C)Cc3ccccc3)N2C(=O)C(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C39H41N5O7/c1-43(23-25-11-5-3-6-12-25)36(46)31(18-17-27-22-40-30-16-10-9-15-28(27)30)41-35(45)34-20-19-33-29(38(48)50-2)21-32(37(47)44(33)34)42-39(49)51-24-26-13-7-4-8-14-26/h3-16,22,31-32,34,40H,17-21,23-24H2,1-2H3,(H,41,45)(H,42,49)/t31-,32?,34?/m0/s1
InChIKeyJHFYQTLWYXLJOH-IESGLXGPSA-N
MW691.79 g/mol
LogP4.36
Rot. Bonds12

About methyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate

methyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate (PubChem CID 57391133) has the molecular formula C39H41N5O7 and a molecular weight of 691.79 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate
PubChem CID57391133
Molecular FormulaC39H41N5O7
Molecular Weight691.79 g/mol
Exact Mass691.30
IUPAC Namemethyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate
SMILESCOC(=O)C1=C2CCC(C(=O)N[C@@H](CCc3c[nH]c4ccccc34)C(=O)N(C)Cc3ccccc3)N2C(=O)C(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C39H41N5O7/c1-43(23-25-11-5-3-6-12-25)36(46)31(18-17-27-22-40-30-16-10-9-15-28(27)30)41-35(45)34-20-19-33-29(38(48)50-2)21-32(37(47)44(33)34)42-39(49)51-24-26-13-7-4-8-14-26/h3-16,22,31-32,34,40H,17-21,23-24H2,1-2H3,(H,41,45)(H,42,49)/t31-,32?,34?/m0/s1
InChIKeyJHFYQTLWYXLJOH-IESGLXGPSA-N
XLogP4.36
TPSA150.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.79
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate?
The IUPAC name of methyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate (CID 57391133) is methyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate is COC(=O)C1=C2CCC(C(=O)N[C@@H](CCc3c[nH]c4ccccc34)C(=O)N(C)Cc3ccccc3)N2C(=O)C(NC(=O)OCc2ccccc2)C1.
What is the InChIKey of methyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate?
The InChIKey is JHFYQTLWYXLJOH-IESGLXGPSA-N. The full InChI is InChI=1S/C39H41N5O7/c1-43(23-25-11-5-3-6-12-25)36(46)31(18-17-27-22-40-30-16-10-9-15-28(27)30)41-35(45)34-20-19-33-29(38(48)50-2)21-32(37(47)44(33)34)42-39(49)51-24-26-13-7-4-8-14-26/h3-16,22,31-32,34,40H,17-21,23-24H2,1-2H3,(H,41,45)(H,42,49)/t31-,32?,34?/m0/s1.
What are the key properties of methyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate?
methyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate has a molecular weight of 691.79 g/mol, XLogP of 4.36, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate is sourced from PubChem (CID 57391133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).