N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]morpholine-4-carboxamide

C34H47N5O6S — CID 513955

IUPACN-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)N1CCOCC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C34H47N5O6S/c1-25(2)23-39(46(43,44)31-14-12-29(35)13-15-31)30(24-40)9-5-6-16-36-33(41)32(37-34(42)38-17-19-45-20-18-38)22-26-10-11-27-7-3-4-8-28(27)21-26/h3-4,7-8,10-15,21,25,30,32,40H,5-6,9,16-20,22-24,35H2,1-2H3,(H,36,41)(H,37,42)/t30-,32-/m0/s1
InChIKeyQDGXVVYQVDKYGK-CDZUIXILSA-N
MW653.85 g/mol
LogP3.37
Rot. Bonds15

About N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 513955) has the molecular formula C34H47N5O6S and a molecular weight of 653.85 g/mol. Its IUPAC name is N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID513955
Molecular FormulaC34H47N5O6S
Molecular Weight653.85 g/mol
Exact Mass653.32
IUPAC NameN-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)N1CCOCC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C34H47N5O6S/c1-25(2)23-39(46(43,44)31-14-12-29(35)13-15-31)30(24-40)9-5-6-16-36-33(41)32(37-34(42)38-17-19-45-20-18-38)22-26-10-11-27-7-3-4-8-28(27)21-26/h3-4,7-8,10-15,21,25,30,32,40H,5-6,9,16-20,22-24,35H2,1-2H3,(H,36,41)(H,37,42)/t30-,32-/m0/s1
InChIKeyQDGXVVYQVDKYGK-CDZUIXILSA-N
XLogP3.37
TPSA154.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.85
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 513955) is N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]morpholine-4-carboxamide is CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)N1CCOCC1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is QDGXVVYQVDKYGK-CDZUIXILSA-N. The full InChI is InChI=1S/C34H47N5O6S/c1-25(2)23-39(46(43,44)31-14-12-29(35)13-15-31)30(24-40)9-5-6-16-36-33(41)32(37-34(42)38-17-19-45-20-18-38)22-26-10-11-27-7-3-4-8-28(27)21-26/h3-4,7-8,10-15,21,25,30,32,40H,5-6,9,16-20,22-24,35H2,1-2H3,(H,36,41)(H,37,42)/t30-,32-/m0/s1.
What are the key properties of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 653.85 g/mol, XLogP of 3.37, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 513955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).