(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide

C50H84N6O4 — CID 102449042

IUPAC(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
SMILESCCCCCCCCCCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C50H84N6O4/c1-3-5-7-9-11-13-15-17-19-31-39-53-49(59)55-45(41-43-33-25-23-26-34-43)47(57)51-37-29-21-22-30-38-52-48(58)46(42-44-35-27-24-28-36-44)56-50(60)54-40-32-20-18-16-14-12-10-8-6-4-2/h23-28,33-36,45-46H,3-22,29-32,37-42H2,1-2H3,(H,51,57)(H,52,58)(H2,53,55,59)(H2,54,56,60)/t45-,46-/m0/s1
InChIKeyTXJMOJMBQJKMBL-ZYBCLOSLSA-N
MW833.26 g/mol
LogP10.44
Rot. Bonds37

About (2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide

(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide (PubChem CID 102449042) has the molecular formula C50H84N6O4 and a molecular weight of 833.26 g/mol. Its IUPAC name is (2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
PubChem CID102449042
Molecular FormulaC50H84N6O4
Molecular Weight833.26 g/mol
Exact Mass832.66
IUPAC Name(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
SMILESCCCCCCCCCCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C50H84N6O4/c1-3-5-7-9-11-13-15-17-19-31-39-53-49(59)55-45(41-43-33-25-23-26-34-43)47(57)51-37-29-21-22-30-38-52-48(58)46(42-44-35-27-24-28-36-44)56-50(60)54-40-32-20-18-16-14-12-10-8-6-4-2/h23-28,33-36,45-46H,3-22,29-32,37-42H2,1-2H3,(H,51,57)(H,52,58)(H2,53,55,59)(H2,54,56,60)/t45-,46-/m0/s1
InChIKeyTXJMOJMBQJKMBL-ZYBCLOSLSA-N
XLogP10.44
TPSA140.46 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.26
LogP ≤ 510.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
(2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide
CID 10456550
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
CID 143048112
2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid
CID 141392105
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42757921
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoate
CID 2016663
1-benzhydryl-3-octadecylurea
CID 142646590

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide (CID 102449042) is (2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide is CCCCCCCCCCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)NCCCCCCCCCCCC.
What is the InChIKey of (2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide?
The InChIKey is TXJMOJMBQJKMBL-ZYBCLOSLSA-N. The full InChI is InChI=1S/C50H84N6O4/c1-3-5-7-9-11-13-15-17-19-31-39-53-49(59)55-45(41-43-33-25-23-26-34-43)47(57)51-37-29-21-22-30-38-52-48(58)46(42-44-35-27-24-28-36-44)56-50(60)54-40-32-20-18-16-14-12-10-8-6-4-2/h23-28,33-36,45-46H,3-22,29-32,37-42H2,1-2H3,(H,51,57)(H,52,58)(H2,53,55,59)(H2,54,56,60)/t45-,46-/m0/s1.
What are the key properties of (2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide?
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide has a molecular weight of 833.26 g/mol, XLogP of 10.44, 37 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide is sourced from PubChem (CID 102449042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).