2-[[(2S)-2-[[(2S)-2-[benzyl(methyl)amino]propanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(2-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide

C43H64N4O5 — CID 54234027

IUPAC2-[[(2S)-2-[[(2S)-2-[benzyl(methyl)amino]propanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(2-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide
SMILESCCCC[C@@H](C(=O)NC(CC(C)O)(CC(O)CCC(C)C)C(=O)NCC(C)C)N(C(=O)[C@H](C)N(C)Cc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C43H64N4O5/c1-9-10-22-39(40(50)45-43(26-32(6)48,42(52)44-28-31(4)5)27-36(49)25-24-30(2)3)47(38-23-16-20-35-19-14-15-21-37(35)38)41(51)33(7)46(8)29-34-17-12-11-13-18-34/h11-21,23,30-33,36,39,48-49H,9-10,22,24-29H2,1-8H3,(H,44,52)(H,45,50)/t32?,33-,36?,39-,43?/m0/s1
InChIKeyQLGORSXWJLCCBI-MPXMGLSPSA-N
MW717.01 g/mol
LogP6.84
Rot. Bonds21

About 2-[[(2S)-2-[[(2S)-2-[benzyl(methyl)amino]propanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(2-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide

2-[[(2S)-2-[[(2S)-2-[benzyl(methyl)amino]propanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(2-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide (PubChem CID 54234027) has the molecular formula C43H64N4O5 and a molecular weight of 717.01 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[benzyl(methyl)amino]propanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(2-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-[benzyl(methyl)amino]propanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(2-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide
PubChem CID54234027
Molecular FormulaC43H64N4O5
Molecular Weight717.01 g/mol
Exact Mass716.49
IUPAC Name2-[[(2S)-2-[[(2S)-2-[benzyl(methyl)amino]propanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(2-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide
SMILESCCCC[C@@H](C(=O)NC(CC(C)O)(CC(O)CCC(C)C)C(=O)NCC(C)C)N(C(=O)[C@H](C)N(C)Cc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C43H64N4O5/c1-9-10-22-39(40(50)45-43(26-32(6)48,42(52)44-28-31(4)5)27-36(49)25-24-30(2)3)47(38-23-16-20-35-19-14-15-21-37(35)38)41(51)33(7)46(8)29-34-17-12-11-13-18-34/h11-21,23,30-33,36,39,48-49H,9-10,22,24-29H2,1-8H3,(H,44,52)(H,45,50)/t32?,33-,36?,39-,43?/m0/s1
InChIKeyQLGORSXWJLCCBI-MPXMGLSPSA-N
XLogP6.84
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.01
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[benzyl(methyl)amino]propanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(2-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[benzyl(methyl)amino]propanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(2-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide (CID 54234027) is 2-[[(2S)-2-[[(2S)-2-[benzyl(methyl)amino]propanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(2-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[benzyl(methyl)amino]propanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(2-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[benzyl(methyl)amino]propanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(2-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide is CCCC[C@@H](C(=O)NC(CC(C)O)(CC(O)CCC(C)C)C(=O)NCC(C)C)N(C(=O)[C@H](C)N(C)Cc1ccccc1)c1cccc2ccccc12.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[benzyl(methyl)amino]propanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(2-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide?
The InChIKey is QLGORSXWJLCCBI-MPXMGLSPSA-N. The full InChI is InChI=1S/C43H64N4O5/c1-9-10-22-39(40(50)45-43(26-32(6)48,42(52)44-28-31(4)5)27-36(49)25-24-30(2)3)47(38-23-16-20-35-19-14-15-21-37(35)38)41(51)33(7)46(8)29-34-17-12-11-13-18-34/h11-21,23,30-33,36,39,48-49H,9-10,22,24-29H2,1-8H3,(H,44,52)(H,45,50)/t32?,33-,36?,39-,43?/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-[benzyl(methyl)amino]propanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(2-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide?
2-[[(2S)-2-[[(2S)-2-[benzyl(methyl)amino]propanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(2-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide has a molecular weight of 717.01 g/mol, XLogP of 6.84, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-[benzyl(methyl)amino]propanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(2-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide is sourced from PubChem (CID 54234027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).