N-[(2R)-1-[(2R)-2-amino-3-[[1-(hydroxymethyl)cyclopropyl]amino]-3-oxopropyl]sulfanyl-3-hexadecoxypropan-2-yl]dodec-2-enamide

C38H73N3O4S — CID 142800900

IUPACN-[(2R)-1-[(2R)-2-amino-3-[[1-(hydroxymethyl)cyclopropyl]amino]-3-oxopropyl]sulfanyl-3-hexadecoxypropan-2-yl]dodec-2-enamide
SMILESCCCCCCCCCC=CC(=O)N[C@H](COCCCCCCCCCCCCCCCC)CSC[C@H](N)C(=O)NC1(CO)CC1
InChIInChI=1S/C38H73N3O4S/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-29-45-30-34(31-46-32-35(39)37(44)41-38(33-42)27-28-38)40-36(43)26-24-22-20-18-12-10-8-6-4-2/h24,26,34-35,42H,3-23,25,27-33,39H2,1-2H3,(H,40,43)(H,41,44)/t34-,35+/m1/s1
InChIKeyBDSCKIBJIWSHKB-GPOMZPHUSA-N
MW668.09 g/mol
LogP8.37
Rot. Bonds34

About N-[(2R)-1-[(2R)-2-amino-3-[[1-(hydroxymethyl)cyclopropyl]amino]-3-oxopropyl]sulfanyl-3-hexadecoxypropan-2-yl]dodec-2-enamide

N-[(2R)-1-[(2R)-2-amino-3-[[1-(hydroxymethyl)cyclopropyl]amino]-3-oxopropyl]sulfanyl-3-hexadecoxypropan-2-yl]dodec-2-enamide (PubChem CID 142800900) has the molecular formula C38H73N3O4S and a molecular weight of 668.09 g/mol. Its IUPAC name is N-[(2R)-1-[(2R)-2-amino-3-[[1-(hydroxymethyl)cyclopropyl]amino]-3-oxopropyl]sulfanyl-3-hexadecoxypropan-2-yl]dodec-2-enamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2R)-2-amino-3-[[1-(hydroxymethyl)cyclopropyl]amino]-3-oxopropyl]sulfanyl-3-hexadecoxypropan-2-yl]dodec-2-enamide
PubChem CID142800900
Molecular FormulaC38H73N3O4S
Molecular Weight668.09 g/mol
Exact Mass667.53
IUPAC NameN-[(2R)-1-[(2R)-2-amino-3-[[1-(hydroxymethyl)cyclopropyl]amino]-3-oxopropyl]sulfanyl-3-hexadecoxypropan-2-yl]dodec-2-enamide
SMILESCCCCCCCCCC=CC(=O)N[C@H](COCCCCCCCCCCCCCCCC)CSC[C@H](N)C(=O)NC1(CO)CC1
InChIInChI=1S/C38H73N3O4S/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-29-45-30-34(31-46-32-35(39)37(44)41-38(33-42)27-28-38)40-36(43)26-24-22-20-18-12-10-8-6-4-2/h24,26,34-35,42H,3-23,25,27-33,39H2,1-2H3,(H,40,43)(H,41,44)/t34-,35+/m1/s1
InChIKeyBDSCKIBJIWSHKB-GPOMZPHUSA-N
XLogP8.37
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.09
LogP ≤ 58.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(2R)-1-[(2R)-2-amino-3-[[1-(hydroxymethyl)cyclopropyl]amino]-3-oxopropyl]sulfanyl-3-hexadecoxypropan-2-yl]dodec-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate
CID 142645267
2-amino-3-decoxypropanoic acid
CID 134329186
1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine
CID 154403709
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
(3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid
CID 175715553
(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate
CID 162800520
[(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate
CID 89399915
heptyl icos-2-enoate
CID 91580884
dodecyl octadec-2-enoate
CID 71338613
tetratriacontyl icos-2-enoate
CID 175935411

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2R)-2-amino-3-[[1-(hydroxymethyl)cyclopropyl]amino]-3-oxopropyl]sulfanyl-3-hexadecoxypropan-2-yl]dodec-2-enamide?
The IUPAC name of N-[(2R)-1-[(2R)-2-amino-3-[[1-(hydroxymethyl)cyclopropyl]amino]-3-oxopropyl]sulfanyl-3-hexadecoxypropan-2-yl]dodec-2-enamide (CID 142800900) is N-[(2R)-1-[(2R)-2-amino-3-[[1-(hydroxymethyl)cyclopropyl]amino]-3-oxopropyl]sulfanyl-3-hexadecoxypropan-2-yl]dodec-2-enamide.
What is the SMILES notation for N-[(2R)-1-[(2R)-2-amino-3-[[1-(hydroxymethyl)cyclopropyl]amino]-3-oxopropyl]sulfanyl-3-hexadecoxypropan-2-yl]dodec-2-enamide?
The canonical SMILES for N-[(2R)-1-[(2R)-2-amino-3-[[1-(hydroxymethyl)cyclopropyl]amino]-3-oxopropyl]sulfanyl-3-hexadecoxypropan-2-yl]dodec-2-enamide is CCCCCCCCCC=CC(=O)N[C@H](COCCCCCCCCCCCCCCCC)CSC[C@H](N)C(=O)NC1(CO)CC1.
What is the InChIKey of N-[(2R)-1-[(2R)-2-amino-3-[[1-(hydroxymethyl)cyclopropyl]amino]-3-oxopropyl]sulfanyl-3-hexadecoxypropan-2-yl]dodec-2-enamide?
The InChIKey is BDSCKIBJIWSHKB-GPOMZPHUSA-N. The full InChI is InChI=1S/C38H73N3O4S/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-29-45-30-34(31-46-32-35(39)37(44)41-38(33-42)27-28-38)40-36(43)26-24-22-20-18-12-10-8-6-4-2/h24,26,34-35,42H,3-23,25,27-33,39H2,1-2H3,(H,40,43)(H,41,44)/t34-,35+/m1/s1.
What are the key properties of N-[(2R)-1-[(2R)-2-amino-3-[[1-(hydroxymethyl)cyclopropyl]amino]-3-oxopropyl]sulfanyl-3-hexadecoxypropan-2-yl]dodec-2-enamide?
N-[(2R)-1-[(2R)-2-amino-3-[[1-(hydroxymethyl)cyclopropyl]amino]-3-oxopropyl]sulfanyl-3-hexadecoxypropan-2-yl]dodec-2-enamide has a molecular weight of 668.09 g/mol, XLogP of 8.37, 34 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2R)-2-amino-3-[[1-(hydroxymethyl)cyclopropyl]amino]-3-oxopropyl]sulfanyl-3-hexadecoxypropan-2-yl]dodec-2-enamide is sourced from PubChem (CID 142800900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).