[(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

C63H75N9O12S2 — CID 159758556

IUPAC[(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCSSCCCC(=O)CC[C@@H](C)NC(=O)c2ccc(N(Cc3cnc4nc(NC(=O)C(C)C)[nH]c(=O)c4n3)C(C)=O)cc2)C1
InChIInChI=1S/C63H75N9O12S2/c1-40(2)59(78)69-62-68-58-57(61(80)70-62)67-47(36-65-58)37-71(42(4)73)48-24-18-43(19-25-48)60(79)66-41(3)17-26-50(74)15-11-33-85-86-34-12-16-55(76)72-38-53(84-56(77)32-31-54(75)64-5)35-49(72)39-83-63(44-13-9-8-10-14-44,45-20-27-51(81-6)28-21-45)46-22-29-52(82-7)30-23-46/h8-10,13-14,18-25,27-30,36,40-41,49,53H,11-12,15-17,26,31-35,37-39H2,1-7H3,(H,64,75)(H,66,79)(H2,65,68,69,70,78,80)/t41-,49+,53-/m1/s1
InChIKeyKPKLUZSIWDHQHA-ZVZNCRCPSA-N
MW1214.48 g/mol
LogP8.33
Rot. Bonds31

About [(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

[(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 159758556) has the molecular formula C63H75N9O12S2 and a molecular weight of 1214.48 g/mol. Its IUPAC name is [(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
PubChem CID159758556
Molecular FormulaC63H75N9O12S2
Molecular Weight1214.48 g/mol
Exact Mass1213.50
IUPAC Name[(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCSSCCCC(=O)CC[C@@H](C)NC(=O)c2ccc(N(Cc3cnc4nc(NC(=O)C(C)C)[nH]c(=O)c4n3)C(C)=O)cc2)C1
InChIInChI=1S/C63H75N9O12S2/c1-40(2)59(78)69-62-68-58-57(61(80)70-62)67-47(36-65-58)37-71(42(4)73)48-24-18-43(19-25-48)60(79)66-41(3)17-26-50(74)15-11-33-85-86-34-12-16-55(76)72-38-53(84-56(77)32-31-54(75)64-5)35-49(72)39-83-63(44-13-9-8-10-14-44,45-20-27-51(81-6)28-21-45)46-22-29-52(82-7)30-23-46/h8-10,13-14,18-25,27-30,36,40-41,49,53H,11-12,15-17,26,31-35,37-39H2,1-7H3,(H,64,75)(H,66,79)(H2,65,68,69,70,78,80)/t41-,49+,53-/m1/s1
InChIKeyKPKLUZSIWDHQHA-ZVZNCRCPSA-N
XLogP8.33
TPSA270.51 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.48
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate with MolForge

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Related Compounds

[(3R,5S)-1-[4-[[(24R)-24-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4,21-dioxopentacosyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 160926943
4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide
CID 159329033
4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-16-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5,13-dioxohexadecan-2-yl]benzamide
CID 158096451
4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide;carbon dioxide
CID 158793698
4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-8-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5-oxooctan-2-yl]benzamide
CID 158435202
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 169069400
6-amino-1-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylpyrrolidin-1-yl]hexan-1-one;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;(4S)-5-methoxy-5-oxo-4-(phenacylideneamino)pentanoic acid;methyl (2S)-2-amino-5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentanoate;methyl (2S)-5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxo-2-(phenacylideneamino)pentanoate
CID 158195086
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 169069376
(4R)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid
CID 135967070
methyl (2S)-5-[2-[[5-[(2R,4R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate
CID 136501913
5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid
CID 161171958
(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate
CID 159935358

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The IUPAC name of [(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (CID 159758556) is [(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for [(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for [(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCSSCCCC(=O)CC[C@@H](C)NC(=O)c2ccc(N(Cc3cnc4nc(NC(=O)C(C)C)[nH]c(=O)c4n3)C(C)=O)cc2)C1.
What is the InChIKey of [(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The InChIKey is KPKLUZSIWDHQHA-ZVZNCRCPSA-N. The full InChI is InChI=1S/C63H75N9O12S2/c1-40(2)59(78)69-62-68-58-57(61(80)70-62)67-47(36-65-58)37-71(42(4)73)48-24-18-43(19-25-48)60(79)66-41(3)17-26-50(74)15-11-33-85-86-34-12-16-55(76)72-38-53(84-56(77)32-31-54(75)64-5)35-49(72)39-83-63(44-13-9-8-10-14-44,45-20-27-51(81-6)28-21-45)46-22-29-52(82-7)30-23-46/h8-10,13-14,18-25,27-30,36,40-41,49,53H,11-12,15-17,26,31-35,37-39H2,1-7H3,(H,64,75)(H,66,79)(H2,65,68,69,70,78,80)/t41-,49+,53-/m1/s1.
What are the key properties of [(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
[(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 1214.48 g/mol, XLogP of 8.33, 31 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[4-[[(7R)-7-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-oxooctyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 159758556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).