N-naphthalen-2-yl-N-[1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpentan-3-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

C39H41N3O5S — CID 67665096

IUPACN-naphthalen-2-yl-N-[1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpentan-3-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCC(C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c1ccc2ccccc2c1)N(C(=O)N1CCOCC1)c1ccc2ccccc2c1
InChIInChI=1S/C39H41N3O5S/c1-29(42(39(44)41-22-24-47-25-23-41)36-19-16-31-11-5-7-13-33(31)27-36)38(43)40-35(18-15-30-9-3-2-4-10-30)21-26-48(45,46)37-20-17-32-12-6-8-14-34(32)28-37/h2-14,16-17,19-20,27-29,35H,15,18,21-26H2,1H3,(H,40,43)/t29?,35-/m0/s1
InChIKeyCRIPCYGARBGLFZ-KEPYVBBOSA-N
MW663.84 g/mol
LogP6.62
Rot. Bonds11

About N-naphthalen-2-yl-N-[1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpentan-3-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

N-naphthalen-2-yl-N-[1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpentan-3-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 67665096) has the molecular formula C39H41N3O5S and a molecular weight of 663.84 g/mol. Its IUPAC name is N-naphthalen-2-yl-N-[1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpentan-3-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-naphthalen-2-yl-N-[1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpentan-3-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID67665096
Molecular FormulaC39H41N3O5S
Molecular Weight663.84 g/mol
Exact Mass663.28
IUPAC NameN-naphthalen-2-yl-N-[1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpentan-3-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCC(C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c1ccc2ccccc2c1)N(C(=O)N1CCOCC1)c1ccc2ccccc2c1
InChIInChI=1S/C39H41N3O5S/c1-29(42(39(44)41-22-24-47-25-23-41)36-19-16-31-11-5-7-13-33(31)27-36)38(43)40-35(18-15-30-9-3-2-4-10-30)21-26-48(45,46)37-20-17-32-12-6-8-14-34(32)28-37/h2-14,16-17,19-20,27-29,35H,15,18,21-26H2,1H3,(H,40,43)/t29?,35-/m0/s1
InChIKeyCRIPCYGARBGLFZ-KEPYVBBOSA-N
XLogP6.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.84
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-N-[1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpentan-3-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-naphthalen-2-yl-N-[1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpentan-3-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 67665096) is N-naphthalen-2-yl-N-[1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpentan-3-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-naphthalen-2-yl-N-[1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpentan-3-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-naphthalen-2-yl-N-[1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpentan-3-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is CC(C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c1ccc2ccccc2c1)N(C(=O)N1CCOCC1)c1ccc2ccccc2c1.
What is the InChIKey of N-naphthalen-2-yl-N-[1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpentan-3-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is CRIPCYGARBGLFZ-KEPYVBBOSA-N. The full InChI is InChI=1S/C39H41N3O5S/c1-29(42(39(44)41-22-24-47-25-23-41)36-19-16-31-11-5-7-13-33(31)27-36)38(43)40-35(18-15-30-9-3-2-4-10-30)21-26-48(45,46)37-20-17-32-12-6-8-14-34(32)28-37/h2-14,16-17,19-20,27-29,35H,15,18,21-26H2,1H3,(H,40,43)/t29?,35-/m0/s1.
What are the key properties of N-naphthalen-2-yl-N-[1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpentan-3-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-naphthalen-2-yl-N-[1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpentan-3-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 663.84 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-N-[1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpentan-3-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 67665096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).