(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]propanamide

C84H104N4O10S2 — CID 10986095

IUPAC(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCCCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)Cc2cc(C(C)(C)C)cc(c2O)C3)cc1
InChIInChI=1S/C84H104N4O10S2/c1-55-29-33-71(34-30-55)99(93,94)87-73(41-57-25-17-15-18-26-57)79(91)85-37-21-23-39-97-77-63-43-59-47-67(81(3,4)5)49-61(75(59)89)45-65-53-70(84(12,13)14)54-66(46-62-50-68(82(6,7)8)48-60(76(62)90)44-64(77)52-69(51-63)83(9,10)11)78(65)98-40-24-22-38-86-80(92)74(42-58-27-19-16-20-28-58)88-100(95,96)72-35-31-56(2)32-36-72/h15-20,25-36,47-54,73-74,87-90H,21-24,37-46H2,1-14H3,(H,85,91)(H,86,92)/t73-,74-/m0/s1
InChIKeyDLCSUJBBYSRLQU-VIATZPACSA-N
MW1393.91 g/mol
LogP15.31
Rot. Bonds24

About (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]propanamide

(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]propanamide (PubChem CID 10986095) has the molecular formula C84H104N4O10S2 and a molecular weight of 1393.91 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]propanamide
PubChem CID10986095
Molecular FormulaC84H104N4O10S2
Molecular Weight1393.91 g/mol
Exact Mass1392.72
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCCCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)Cc2cc(C(C)(C)C)cc(c2O)C3)cc1
InChIInChI=1S/C84H104N4O10S2/c1-55-29-33-71(34-30-55)99(93,94)87-73(41-57-25-17-15-18-26-57)79(91)85-37-21-23-39-97-77-63-43-59-47-67(81(3,4)5)49-61(75(59)89)45-65-53-70(84(12,13)14)54-66(46-62-50-68(82(6,7)8)48-60(76(62)90)44-64(77)52-69(51-63)83(9,10)11)78(65)98-40-24-22-38-86-80(92)74(42-58-27-19-16-20-28-58)88-100(95,96)72-35-31-56(2)32-36-72/h15-20,25-36,47-54,73-74,87-90H,21-24,37-46H2,1-14H3,(H,85,91)(H,86,92)/t73-,74-/m0/s1
InChIKeyDLCSUJBBYSRLQU-VIATZPACSA-N
XLogP15.31
TPSA209.46 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001393.91
LogP ≤ 515.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]propanamide with MolForge

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Related Compounds

(2S)-N-(2-aminoethyl)-2-[[2-[[27-[2-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-5,11,17,23-tetratert-butyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]-3-phenylpropanamide
CID 11693794
[difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid
CID 68764448
2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 3578188
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate
CID 139759593
2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide
CID 87927710
2-[(4-fluorophenyl)sulfonylamino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 43871187
(2S)-2-[(4-ethoxyphenyl)sulfonylamino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 30167382
(2R)-N-(3-methoxypropyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646042
(2S)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 41374144
2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide
CID 20967531
N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]acetamide
CID 11040383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]propanamide?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]propanamide (CID 10986095) is (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]propanamide?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]propanamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCCCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)Cc2cc(C(C)(C)C)cc(c2O)C3)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]propanamide?
The InChIKey is DLCSUJBBYSRLQU-VIATZPACSA-N. The full InChI is InChI=1S/C84H104N4O10S2/c1-55-29-33-71(34-30-55)99(93,94)87-73(41-57-25-17-15-18-26-57)79(91)85-37-21-23-39-97-77-63-43-59-47-67(81(3,4)5)49-61(75(59)89)45-65-53-70(84(12,13)14)54-66(46-62-50-68(82(6,7)8)48-60(76(62)90)44-64(77)52-69(51-63)83(9,10)11)78(65)98-40-24-22-38-86-80(92)74(42-58-27-19-16-20-28-58)88-100(95,96)72-35-31-56(2)32-36-72/h15-20,25-36,47-54,73-74,87-90H,21-24,37-46H2,1-14H3,(H,85,91)(H,86,92)/t73-,74-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]propanamide?
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]propanamide has a molecular weight of 1393.91 g/mol, XLogP of 15.31, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]propanamide is sourced from PubChem (CID 10986095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).