tert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate

C155H174ClN9O16S2 — CID 159103670

IUPACtert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate
SMILESCCC(C)C(CC(=O)C(NC(=O)C(CC(=O)CNC(=O)C(N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C)C)C(C)CC)C(=O)NC(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CC(CCC(=O)OC(C)(C)C)C(=O)NC(COC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C155H174ClN9O16S2/c1-14-109(6)130(101-138(169)142(110(7)15-2)163-145(175)113(97-107(3)4)98-129(166)103-159-147(177)133(157)106-183-155(125-80-49-26-50-81-125,126-82-51-27-52-83-126)127-84-53-28-54-85-127)146(176)161-134(93-94-139(170)164-151(114-60-29-16-30-61-114,115-62-31-17-32-63-115)116-64-33-18-34-65-116)136(167)99-111(59-57-58-96-158-148(178)181-150(11,12)13)144(174)162-135(102-140(171)165-152(117-66-35-19-36-67-117,118-68-37-20-38-69-118)119-70-39-21-40-71-119)137(168)100-112(90-95-141(172)180-149(8,9)10)143(173)160-128(105-182-154(122-74-43-23-44-75-122,123-76-45-24-46-77-123)124-78-47-25-48-79-124)104-179-153(120-72-41-22-42-73-120,121-91-88-108(5)89-92-121)131-86-55-56-87-132(131)156/h16-56,60-89,91-92,107,109-113,128,130,133-135,142H,14-15,57-59,90,93-106,157H2,1-13H3,(H,158,178)(H,159,177)(H,160,173)(H,161,176)(H,162,174)(H,163,175)(H,164,170)(H,165,171)
InChIKeyHSDZMBBTQWDDAZ-UHFFFAOYSA-N
MW2518.73 g/mol
LogP27.43
Rot. Bonds67

About tert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate

tert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate (PubChem CID 159103670) has the molecular formula C155H174ClN9O16S2 and a molecular weight of 2518.73 g/mol. Its IUPAC name is tert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate.

Molecular Properties

Compound Nametert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate
PubChem CID159103670
Molecular FormulaC155H174ClN9O16S2
Molecular Weight2518.73 g/mol
Exact Mass2516.22
IUPAC Nametert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate
SMILESCCC(C)C(CC(=O)C(NC(=O)C(CC(=O)CNC(=O)C(N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C)C)C(C)CC)C(=O)NC(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CC(CCC(=O)OC(C)(C)C)C(=O)NC(COC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C155H174ClN9O16S2/c1-14-109(6)130(101-138(169)142(110(7)15-2)163-145(175)113(97-107(3)4)98-129(166)103-159-147(177)133(157)106-183-155(125-80-49-26-50-81-125,126-82-51-27-52-83-126)127-84-53-28-54-85-127)146(176)161-134(93-94-139(170)164-151(114-60-29-16-30-61-114,115-62-31-17-32-63-115)116-64-33-18-34-65-116)136(167)99-111(59-57-58-96-158-148(178)181-150(11,12)13)144(174)162-135(102-140(171)165-152(117-66-35-19-36-67-117,118-68-37-20-38-69-118)119-70-39-21-40-71-119)137(168)100-112(90-95-141(172)180-149(8,9)10)143(173)160-128(105-182-154(122-74-43-23-44-75-122,123-76-45-24-46-77-123)124-78-47-25-48-79-124)104-179-153(120-72-41-22-42-73-120,121-91-88-108(5)89-92-121)131-86-55-56-87-132(131)156/h16-56,60-89,91-92,107,109-113,128,130,133-135,142H,14-15,57-59,90,93-106,157H2,1-13H3,(H,158,178)(H,159,177)(H,160,173)(H,161,176)(H,162,174)(H,163,175)(H,164,170)(H,165,171)
InChIKeyHSDZMBBTQWDDAZ-UHFFFAOYSA-N
XLogP27.43
TPSA371.86 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds67
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002518.73
LogP ≤ 527.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate with MolForge

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Related Compounds

tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate
CID 153492232
tert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
CID 167625481
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid
CID 175706417
ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate
CID 22788428
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 175987399
1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-4-methylpentanoate;[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate;(2S)-4-methyl-2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4,7-dioxoheptanoyl]amino]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoheptanoyl]amino]pentanoic acid
CID 163578883
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioic acid
CID 175758776
tert-butyl 3-[(2S,5R)-2-[[(2R)-8-[[2-[[(2R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-4-oxo-2-[3-oxo-3-(tritylamino)propyl]octanoyl]amino]-5-methyl-6-[[(3S)-2-methyl-7-[[(2S,5R)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-(3-tritylimidazol-4-yl)octan-2-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3,6-dioxohexyl]indole-1-carboxylate
CID 158603190
(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10897933
(2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
CID 175945312
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
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate
CID 51341078

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate?
The IUPAC name of tert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate (CID 159103670) is tert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate.
What is the SMILES notation for tert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate?
The canonical SMILES for tert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate is CCC(C)C(CC(=O)C(NC(=O)C(CC(=O)CNC(=O)C(N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C)C)C(C)CC)C(=O)NC(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CC(CCC(=O)OC(C)(C)C)C(=O)NC(COC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate?
The InChIKey is HSDZMBBTQWDDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C155H174ClN9O16S2/c1-14-109(6)130(101-138(169)142(110(7)15-2)163-145(175)113(97-107(3)4)98-129(166)103-159-147(177)133(157)106-183-155(125-80-49-26-50-81-125,126-82-51-27-52-83-126)127-84-53-28-54-85-127)146(176)161-134(93-94-139(170)164-151(114-60-29-16-30-61-114,115-62-31-17-32-63-115)116-64-33-18-34-65-116)136(167)99-111(59-57-58-96-158-148(178)181-150(11,12)13)144(174)162-135(102-140(171)165-152(117-66-35-19-36-67-117,118-68-37-20-38-69-118)119-70-39-21-40-71-119)137(168)100-112(90-95-141(172)180-149(8,9)10)143(173)160-128(105-182-154(122-74-43-23-44-75-122,123-76-45-24-46-77-123)124-78-47-25-48-79-124)104-179-153(120-72-41-22-42-73-120,121-91-88-108(5)89-92-121)131-86-55-56-87-132(131)156/h16-56,60-89,91-92,107,109-113,128,130,133-135,142H,14-15,57-59,90,93-106,157H2,1-13H3,(H,158,178)(H,159,177)(H,160,173)(H,161,176)(H,162,174)(H,163,175)(H,164,170)(H,165,171).
What are the key properties of tert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate?
tert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate has a molecular weight of 2518.73 g/mol, XLogP of 27.43, 67 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate is sourced from PubChem (CID 159103670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).