(2S)-N-[(4S,5R,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide

C39H60N4O7S — CID 10327594

IUPAC(2S)-N-[(4S,5R,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
SMILESC=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CCCCCCCCc1ccccc1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C39H60N4O7S/c1-4-17-34(41-39(47)35(29-32-21-14-10-15-22-32)42-51(48,49)43-24-26-50-27-25-43)38(46)40-33(37(45)36(44)28-30(2)3)23-16-8-6-5-7-11-18-31-19-12-9-13-20-31/h4,9-10,12-15,19-22,30,33-37,42,44-45H,1,5-8,11,16-18,23-29H2,2-3H3,(H,40,46)(H,41,47)/t33-,34-,35-,36-,37+/m0/s1
InChIKeyWJJJANOHRPNHRI-KWKSCYRGSA-N
MW729.00 g/mol
LogP4.05
Rot. Bonds24

About (2S)-N-[(4S,5R,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide

(2S)-N-[(4S,5R,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide (PubChem CID 10327594) has the molecular formula C39H60N4O7S and a molecular weight of 729.00 g/mol. Its IUPAC name is (2S)-N-[(4S,5R,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide.

Molecular Properties

Compound Name(2S)-N-[(4S,5R,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
PubChem CID10327594
Molecular FormulaC39H60N4O7S
Molecular Weight729.00 g/mol
Exact Mass728.42
IUPAC Name(2S)-N-[(4S,5R,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
SMILESC=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CCCCCCCCc1ccccc1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C39H60N4O7S/c1-4-17-34(41-39(47)35(29-32-21-14-10-15-22-32)42-51(48,49)43-24-26-50-27-25-43)38(46)40-33(37(45)36(44)28-30(2)3)23-16-8-6-5-7-11-18-31-19-12-9-13-20-31/h4,9-10,12-15,19-22,30,33-37,42,44-45H,1,5-8,11,16-18,23-29H2,2-3H3,(H,40,46)(H,41,47)/t33-,34-,35-,36-,37+/m0/s1
InChIKeyWJJJANOHRPNHRI-KWKSCYRGSA-N
XLogP4.05
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.00
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 5479285
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S)-1-[(2,3-dihydroxypropyl)carbamoyl]-2-methylpropyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
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Hydroxyethylene deriv. 11
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(2S)-N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-4-{[(2S)-2-methylbutyl]carbamoyl}butan-2-yl]-2-[(2S)-2-[(morpholine-4-sulfonyl)amino]-3-phenylpropanamido]pent-4-enamide
CID 15126552
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CID 471935
tert-butyl N-[(2S,3S,5R)-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-5-methyl-1-phenylpentan-2-yl]carbamate
CID 453872
L-Lyxonamide, 4-((2-((6-amino-1-oxohexyl)amino)-3-methyl-1-oxobutyl)amino)-2,4,5-trideoxy-N-(2-methyl-1-(((phenylmethyl)amino)carbonyl)propyl)-5-phenyl-2-((phenylmethyl)amino)-, (1(S),4(S))-
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S,5R,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide?
The IUPAC name of (2S)-N-[(4S,5R,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide (CID 10327594) is (2S)-N-[(4S,5R,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide.
What is the SMILES notation for (2S)-N-[(4S,5R,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide?
The canonical SMILES for (2S)-N-[(4S,5R,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide is C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CCCCCCCCc1ccccc1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of (2S)-N-[(4S,5R,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide?
The InChIKey is WJJJANOHRPNHRI-KWKSCYRGSA-N. The full InChI is InChI=1S/C39H60N4O7S/c1-4-17-34(41-39(47)35(29-32-21-14-10-15-22-32)42-51(48,49)43-24-26-50-27-25-43)38(46)40-33(37(45)36(44)28-30(2)3)23-16-8-6-5-7-11-18-31-19-12-9-13-20-31/h4,9-10,12-15,19-22,30,33-37,42,44-45H,1,5-8,11,16-18,23-29H2,2-3H3,(H,40,46)(H,41,47)/t33-,34-,35-,36-,37+/m0/s1.
What are the key properties of (2S)-N-[(4S,5R,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide?
(2S)-N-[(4S,5R,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide has a molecular weight of 729.00 g/mol, XLogP of 4.05, 24 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S,5R,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide is sourced from PubChem (CID 10327594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).