methyl N-[(2S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C33H43N5O6S — CID 24999238

IUPACmethyl N-[(2S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NCCCC[C@H](C(N)=O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H43N5O6S/c1-23(2)22-38(45(42,43)27-19-17-26(34)18-20-27)28(31(35)39)16-10-11-21-36-32(40)30(37-33(41)44-3)29(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-9,12-15,17-20,23,28-30H,10-11,16,21-22,34H2,1-3H3,(H2,35,39)(H,36,40)(H,37,41)/t28-,30+/m1/s1
InChIKeyMHWPVVNPUFZBSG-DGPALRBDSA-N
MW637.80 g/mol
LogP3.61
Rot. Bonds16

About methyl N-[(2S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 24999238) has the molecular formula C33H43N5O6S and a molecular weight of 637.80 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID24999238
Molecular FormulaC33H43N5O6S
Molecular Weight637.80 g/mol
Exact Mass637.29
IUPAC Namemethyl N-[(2S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NCCCC[C@H](C(N)=O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H43N5O6S/c1-23(2)22-38(45(42,43)27-19-17-26(34)18-20-27)28(31(35)39)16-10-11-21-36-32(40)30(37-33(41)44-3)29(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-9,12-15,17-20,23,28-30H,10-11,16,21-22,34H2,1-3H3,(H2,35,39)(H,36,40)(H,37,41)/t28-,30+/m1/s1
InChIKeyMHWPVVNPUFZBSG-DGPALRBDSA-N
XLogP3.61
TPSA173.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.80
LogP ≤ 53.61
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'}

Analyze methyl N-[(2S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 24999238) is methyl N-[(2S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NCCCC[C@H](C(N)=O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is MHWPVVNPUFZBSG-DGPALRBDSA-N. The full InChI is InChI=1S/C33H43N5O6S/c1-23(2)22-38(45(42,43)27-19-17-26(34)18-20-27)28(31(35)39)16-10-11-21-36-32(40)30(37-33(41)44-3)29(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-9,12-15,17-20,23,28-30H,10-11,16,21-22,34H2,1-3H3,(H2,35,39)(H,36,40)(H,37,41)/t28-,30+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 637.80 g/mol, XLogP of 3.61, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 24999238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).