(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid

C132H162N8O22 — CID 159248722

IUPAC(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid
SMILESCCCCc1ccc(-c2ccc(C(=O)C[C@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H](CCC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C68H84N4O12.C64H78N4O10/c1-11-12-22-47-29-31-48(32-30-47)49-33-35-50(36-34-49)58(74)42-51(44-83-66(4,5)6)64(80)69-46(3)57(73)38-39-61(77)72(10)56(37-40-62(78)84-67(7,8)9)59(75)41-45(2)63(79)70-55(65(81)82)43-60(76)71-68(52-23-16-13-17-24-52,53-25-18-14-19-26-53)54-27-20-15-21-28-54;1-10-11-21-45-28-30-46(31-29-45)47-32-34-48(35-33-47)55(70)39-49(41-78-63(6,7)8)61(75)65-44(5)54(69)36-37-58(73)68(9)59(42(2)3)56(71)38-43(4)60(74)66-53(62(76)77)40-57(72)67-64(50-22-15-12-16-23-50,51-24-17-13-18-25-51)52-26-19-14-20-27-52/h13-21,23-36,45-46,51,55-56H,11-12,22,37-44H2,1-10H3,(H,69,80)(H,70,79)(H,71,76)(H,81,82);12-20,22-35,42-44,49,53,59H,10-11,21,36-41H2,1-9H3,(H,65,75)(H,66,74)(H,67,72)(H,76,77)/t45-,46-,51-,55+,56+;43-,44-,49-,53+,59+/m11/s1
InChIKeyKUZYTEVUGBZNJH-DAPRNNRYSA-N
MW2212.78 g/mol
LogP19.87
Rot. Bonds60

About (2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid

(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid (PubChem CID 159248722) has the molecular formula C132H162N8O22 and a molecular weight of 2212.78 g/mol. Its IUPAC name is (2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid
PubChem CID159248722
Molecular FormulaC132H162N8O22
Molecular Weight2212.78 g/mol
Exact Mass2211.18
IUPAC Name(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid
SMILESCCCCc1ccc(-c2ccc(C(=O)C[C@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H](CCC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C68H84N4O12.C64H78N4O10/c1-11-12-22-47-29-31-48(32-30-47)49-33-35-50(36-34-49)58(74)42-51(44-83-66(4,5)6)64(80)69-46(3)57(73)38-39-61(77)72(10)56(37-40-62(78)84-67(7,8)9)59(75)41-45(2)63(79)70-55(65(81)82)43-60(76)71-68(52-23-16-13-17-24-52,53-25-18-14-19-26-53)54-27-20-15-21-28-54;1-10-11-21-45-28-30-46(31-29-45)47-32-34-48(35-33-47)55(70)39-49(41-78-63(6,7)8)61(75)65-44(5)54(69)36-37-58(73)68(9)59(42(2)3)56(71)38-43(4)60(74)66-53(62(76)77)40-57(72)67-64(50-22-15-12-16-23-50,51-24-17-13-18-25-51)52-26-19-14-20-27-52/h13-21,23-36,45-46,51,55-56H,11-12,22,37-44H2,1-10H3,(H,69,80)(H,70,79)(H,71,76)(H,81,82);12-20,22-35,42-44,49,53,59H,10-11,21,36-41H2,1-9H3,(H,65,75)(H,66,74)(H,67,72)(H,76,77)/t45-,46-,51-,55+,56+;43-,44-,49-,53+,59+/m11/s1
InChIKeyKUZYTEVUGBZNJH-DAPRNNRYSA-N
XLogP19.87
TPSA437.00 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds60
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002212.78
LogP ≤ 519.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid 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

5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium
CID 161405079
(4S,7R)-8-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-4-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-7-methyl-5,8-dioxooctanoic acid
CID 159030324
(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid
CID 157143147
(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide
CID 159113107
tert-butyl (2S)-5-[[(5R,8S)-8-[[(2R,5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-2-methyl-4,8-dioxo-8-(tritylamino)octanoyl]amino]-5-methyl-7-oxononyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate
CID 163979270
(2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid
CID 158668309
(2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 175905158
(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid
CID 158726694
[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 161331191
[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 160539751
2-[[(2R)-2-amino-2-[[(2S,3R)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-(methylamino)-4-oxobutanoic acid
CID 130235472
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 159040663

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid?
The IUPAC name of (2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid (CID 159248722) is (2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid?
The canonical SMILES for (2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid is CCCCc1ccc(-c2ccc(C(=O)C[C@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H](CCC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)C(C)C)cc2)cc1.
What is the InChIKey of (2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid?
The InChIKey is KUZYTEVUGBZNJH-DAPRNNRYSA-N. The full InChI is InChI=1S/C68H84N4O12.C64H78N4O10/c1-11-12-22-47-29-31-48(32-30-47)49-33-35-50(36-34-49)58(74)42-51(44-83-66(4,5)6)64(80)69-46(3)57(73)38-39-61(77)72(10)56(37-40-62(78)84-67(7,8)9)59(75)41-45(2)63(79)70-55(65(81)82)43-60(76)71-68(52-23-16-13-17-24-52,53-25-18-14-19-26-53)54-27-20-15-21-28-54;1-10-11-21-45-28-30-46(31-29-45)47-32-34-48(35-33-47)55(70)39-49(41-78-63(6,7)8)61(75)65-44(5)54(69)36-37-58(73)68(9)59(42(2)3)56(71)38-43(4)60(74)66-53(62(76)77)40-57(72)67-64(50-22-15-12-16-23-50,51-24-17-13-18-25-51)52-26-19-14-20-27-52/h13-21,23-36,45-46,51,55-56H,11-12,22,37-44H2,1-10H3,(H,69,80)(H,70,79)(H,71,76)(H,81,82);12-20,22-35,42-44,49,53,59H,10-11,21,36-41H2,1-9H3,(H,65,75)(H,66,74)(H,67,72)(H,76,77)/t45-,46-,51-,55+,56+;43-,44-,49-,53+,59+/m11/s1.
What are the key properties of (2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid?
(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid has a molecular weight of 2212.78 g/mol, XLogP of 19.87, 60 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid is sourced from PubChem (CID 159248722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).