(3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid

C29H48N4O7S — CID 10210734

IUPAC(3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid
SMILESCCCCCCCCC[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCNS(=O)(=O)N1CCOCC1
InChIInChI=1S/C29H48N4O7S/c1-2-3-4-5-6-7-11-15-25(23-27(34)35)28(36)32-26(22-24-13-9-8-10-14-24)29(37)30-16-12-17-31-41(38,39)33-18-20-40-21-19-33/h8-10,13-14,25-26,31H,2-7,11-12,15-23H2,1H3,(H,30,37)(H,32,36)(H,34,35)/t25-,26+/m0/s1
InChIKeyVFGBDDIMHOZCPV-IZZNHLLZSA-N
MW596.79 g/mol
LogP2.62
Rot. Bonds21

About (3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid

(3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid (PubChem CID 10210734) has the molecular formula C29H48N4O7S and a molecular weight of 596.79 g/mol. Its IUPAC name is (3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid
PubChem CID10210734
Molecular FormulaC29H48N4O7S
Molecular Weight596.79 g/mol
Exact Mass596.32
IUPAC Name(3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid
SMILESCCCCCCCCC[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCNS(=O)(=O)N1CCOCC1
InChIInChI=1S/C29H48N4O7S/c1-2-3-4-5-6-7-11-15-25(23-27(34)35)28(36)32-26(22-24-13-9-8-10-14-24)29(37)30-16-12-17-31-41(38,39)33-18-20-40-21-19-33/h8-10,13-14,25-26,31H,2-7,11-12,15-23H2,1H3,(H,30,37)(H,32,36)(H,34,35)/t25-,26+/m0/s1
InChIKeyVFGBDDIMHOZCPV-IZZNHLLZSA-N
XLogP2.62
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.79
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[(2R)-3-methyl-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxobutan-2-yl]carbamoyl]dodecanoic acid
CID 135681485
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
(3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid
CID 10163529
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid
CID 69486447
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid
CID 69486465
3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid
CID 18476766
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
CID 70115932
5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
CID 143048112
(3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid
CID 135581536

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid?
The IUPAC name of (3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid (CID 10210734) is (3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid is CCCCCCCCC[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCNS(=O)(=O)N1CCOCC1.
What is the InChIKey of (3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid?
The InChIKey is VFGBDDIMHOZCPV-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H48N4O7S/c1-2-3-4-5-6-7-11-15-25(23-27(34)35)28(36)32-26(22-24-13-9-8-10-14-24)29(37)30-16-12-17-31-41(38,39)33-18-20-40-21-19-33/h8-10,13-14,25-26,31H,2-7,11-12,15-23H2,1H3,(H,30,37)(H,32,36)(H,34,35)/t25-,26+/m0/s1.
What are the key properties of (3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid?
(3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid has a molecular weight of 596.79 g/mol, XLogP of 2.62, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid is sourced from PubChem (CID 10210734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).