N-[(2S)-1-[[(3aR,5S)-7-(benzylamino)-6-hydroxy-3-oxo-1,2,3a,4,5,6-hexahydroisoindol-5-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide

C33H39N5O4 — CID 163656818

IUPACN-[(2S)-1-[[(3aR,5S)-7-(benzylamino)-6-hydroxy-3-oxo-1,2,3a,4,5,6-hexahydroisoindol-5-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)N[C@H]1C[C@H]2C(=O)NCC2=C(NCc2ccccc2)C1O)c1cc2ccccc2[nH]1
InChIInChI=1S/C33H39N5O4/c39-30-26(17-23-24(19-35-31(23)40)29(30)34-18-21-11-5-2-6-12-21)37-32(41)27(15-20-9-3-1-4-10-20)38-33(42)28-16-22-13-7-8-14-25(22)36-28/h2,5-8,11-14,16,20,23,26-27,30,34,36,39H,1,3-4,9-10,15,17-19H2,(H,35,40)(H,37,41)(H,38,42)/t23-,26+,27+,30?/m1/s1
InChIKeyIQYAHFMSHPUFFT-SNDDHDFISA-N
MW569.71 g/mol
LogP3.28
Rot. Bonds9

About N-[(2S)-1-[[(3aR,5S)-7-(benzylamino)-6-hydroxy-3-oxo-1,2,3a,4,5,6-hexahydroisoindol-5-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[[(3aR,5S)-7-(benzylamino)-6-hydroxy-3-oxo-1,2,3a,4,5,6-hexahydroisoindol-5-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide (PubChem CID 163656818) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[(2S)-1-[[(3aR,5S)-7-(benzylamino)-6-hydroxy-3-oxo-1,2,3a,4,5,6-hexahydroisoindol-5-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3aR,5S)-7-(benzylamino)-6-hydroxy-3-oxo-1,2,3a,4,5,6-hexahydroisoindol-5-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
PubChem CID163656818
Molecular FormulaC33H39N5O4
Molecular Weight569.71 g/mol
Exact Mass569.30
IUPAC NameN-[(2S)-1-[[(3aR,5S)-7-(benzylamino)-6-hydroxy-3-oxo-1,2,3a,4,5,6-hexahydroisoindol-5-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)N[C@H]1C[C@H]2C(=O)NCC2=C(NCc2ccccc2)C1O)c1cc2ccccc2[nH]1
InChIInChI=1S/C33H39N5O4/c39-30-26(17-23-24(19-35-31(23)40)29(30)34-18-21-11-5-2-6-12-21)37-32(41)27(15-20-9-3-1-4-10-20)38-33(42)28-16-22-13-7-8-14-25(22)36-28/h2,5-8,11-14,16,20,23,26-27,30,34,36,39H,1,3-4,9-10,15,17-19H2,(H,35,40)(H,37,41)(H,38,42)/t23-,26+,27+,30?/m1/s1
InChIKeyIQYAHFMSHPUFFT-SNDDHDFISA-N
XLogP3.28
TPSA135.35 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(3aR,5S)-7-(benzylamino)-6-hydroxy-3-oxo-1,2,3a,4,5,6-hexahydroisoindol-5-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3aR,5S)-7-(benzylamino)-6-hydroxy-3-oxo-1,2,3a,4,5,6-hexahydroisoindol-5-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3aR,5S)-7-(benzylamino)-6-hydroxy-3-oxo-1,2,3a,4,5,6-hexahydroisoindol-5-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide (CID 163656818) is N-[(2S)-1-[[(3aR,5S)-7-(benzylamino)-6-hydroxy-3-oxo-1,2,3a,4,5,6-hexahydroisoindol-5-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(3aR,5S)-7-(benzylamino)-6-hydroxy-3-oxo-1,2,3a,4,5,6-hexahydroisoindol-5-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3aR,5S)-7-(benzylamino)-6-hydroxy-3-oxo-1,2,3a,4,5,6-hexahydroisoindol-5-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide is O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@H]1C[C@H]2C(=O)NCC2=C(NCc2ccccc2)C1O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[(2S)-1-[[(3aR,5S)-7-(benzylamino)-6-hydroxy-3-oxo-1,2,3a,4,5,6-hexahydroisoindol-5-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is IQYAHFMSHPUFFT-SNDDHDFISA-N. The full InChI is InChI=1S/C33H39N5O4/c39-30-26(17-23-24(19-35-31(23)40)29(30)34-18-21-11-5-2-6-12-21)37-32(41)27(15-20-9-3-1-4-10-20)38-33(42)28-16-22-13-7-8-14-25(22)36-28/h2,5-8,11-14,16,20,23,26-27,30,34,36,39H,1,3-4,9-10,15,17-19H2,(H,35,40)(H,37,41)(H,38,42)/t23-,26+,27+,30?/m1/s1.
What are the key properties of N-[(2S)-1-[[(3aR,5S)-7-(benzylamino)-6-hydroxy-3-oxo-1,2,3a,4,5,6-hexahydroisoindol-5-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-1-[[(3aR,5S)-7-(benzylamino)-6-hydroxy-3-oxo-1,2,3a,4,5,6-hexahydroisoindol-5-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 3.28, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3aR,5S)-7-(benzylamino)-6-hydroxy-3-oxo-1,2,3a,4,5,6-hexahydroisoindol-5-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 163656818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).