[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(18-ethyl-19-oxo-23-sulfanylidene-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl)methyl]carbamate;propane

C52H63N9O12S — CID 178117961

IUPAC[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(18-ethyl-19-oxo-23-sulfanylidene-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl)methyl]carbamate;propane
SMILESCCC.CCC1C(=O)OCc2c1cc1n(c2=S)Cc2c-1nc1cc3c(cc1c2CNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCCCCN2C(=O)CCC2=O)cc1)OCCO3
InChIInChI=1S/C49H55N9O12S.C3H8/c1-2-29-30-19-37-44-33(24-58(37)46(71)34(30)26-69-47(29)64)32(31-20-38-39(21-36(31)56-44)68-18-17-67-38)22-53-49(66)70-25-27-9-11-28(12-10-27)54-45(63)35(7-6-15-51-48(50)65)55-41(60)23-52-40(59)8-4-3-5-16-57-42(61)13-14-43(57)62;1-3-2/h9-12,19-21,29,35H,2-8,13-18,22-26H2,1H3,(H,52,59)(H,53,66)(H,54,63)(H,55,60)(H3,50,51,65);3H2,1-2H3
InChIKeyDBMKCSKQMGLPFV-UHFFFAOYSA-N
MW1038.19 g/mol
LogP5.66
Rot. Bonds20

About [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(18-ethyl-19-oxo-23-sulfanylidene-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl)methyl]carbamate;propane

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(18-ethyl-19-oxo-23-sulfanylidene-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl)methyl]carbamate;propane (PubChem CID 178117961) has the molecular formula C52H63N9O12S and a molecular weight of 1038.19 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(18-ethyl-19-oxo-23-sulfanylidene-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl)methyl]carbamate;propane.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(18-ethyl-19-oxo-23-sulfanylidene-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl)methyl]carbamate;propane
PubChem CID178117961
Molecular FormulaC52H63N9O12S
Molecular Weight1038.19 g/mol
Exact Mass1037.43
IUPAC Name[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(18-ethyl-19-oxo-23-sulfanylidene-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl)methyl]carbamate;propane
SMILESCCC.CCC1C(=O)OCc2c1cc1n(c2=S)Cc2c-1nc1cc3c(cc1c2CNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCCCCN2C(=O)CCC2=O)cc1)OCCO3
InChIInChI=1S/C49H55N9O12S.C3H8/c1-2-29-30-19-37-44-33(24-58(37)46(71)34(30)26-69-47(29)64)32(31-20-38-39(21-36(31)56-44)68-18-17-67-38)22-53-49(66)70-25-27-9-11-28(12-10-27)54-45(63)35(7-6-15-51-48(50)65)55-41(60)23-52-40(59)8-4-3-5-16-57-42(61)13-14-43(57)62;1-3-2/h9-12,19-21,29,35H,2-8,13-18,22-26H2,1H3,(H,52,59)(H,53,66)(H,54,63)(H,55,60)(H3,50,51,65);3H2,1-2H3
InChIKeyDBMKCSKQMGLPFV-UHFFFAOYSA-N
XLogP5.66
TPSA280.71 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001038.19
LogP ≤ 55.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(18-ethyl-19-oxo-23-sulfanylidene-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl)methyl]carbamate;propane with MolForge

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Related Compounds

[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-[(5-ethyl-6-oxo-10-sulfanylidene-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]carbamate;6-(2,5-dioxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide;propane
CID 178117994
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[(18R)-18-ethyl-19-oxo-23-sulfanylidene-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methylamino]-2-oxoethoxy]methyl]carbamate
CID 178117999
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[(18S)-18-ethyl-18-hydroxy-19,23-dioxo-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methyl]carbamate
CID 178118018
[4-[[5-(carbamoylamino)-2-[[2-[6-(4-oxobutanoylamino)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(19-ethyl-6-fluoro-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]carbamate
CID 178117987
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[[(5S)-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methyl]carbamate
CID 170414554
[4-[[(2S)-6-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate
CID 175618745
[4-[[(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]hexanoyl]amino]phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate
CID 170076420
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate
CID 154940487
(4S)-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-[[(5S)-5-ethyl-5-hydroxy-6-methylidene-10-oxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]anilino]-5-oxopentanoic acid
CID 175618058
(4S)-5-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]anilino]-4-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(3-iodoheptan-3-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 175618205
[4-(methylamino)phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate
CID 165141093
[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate
CID 172874949

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(18-ethyl-19-oxo-23-sulfanylidene-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl)methyl]carbamate;propane?
The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(18-ethyl-19-oxo-23-sulfanylidene-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl)methyl]carbamate;propane (CID 178117961) is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(18-ethyl-19-oxo-23-sulfanylidene-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl)methyl]carbamate;propane.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(18-ethyl-19-oxo-23-sulfanylidene-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl)methyl]carbamate;propane?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(18-ethyl-19-oxo-23-sulfanylidene-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl)methyl]carbamate;propane is CCC.CCC1C(=O)OCc2c1cc1n(c2=S)Cc2c-1nc1cc3c(cc1c2CNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCCCCN2C(=O)CCC2=O)cc1)OCCO3.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(18-ethyl-19-oxo-23-sulfanylidene-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl)methyl]carbamate;propane?
The InChIKey is DBMKCSKQMGLPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N9O12S.C3H8/c1-2-29-30-19-37-44-33(24-58(37)46(71)34(30)26-69-47(29)64)32(31-20-38-39(21-36(31)56-44)68-18-17-67-38)22-53-49(66)70-25-27-9-11-28(12-10-27)54-45(63)35(7-6-15-51-48(50)65)55-41(60)23-52-40(59)8-4-3-5-16-57-42(61)13-14-43(57)62;1-3-2/h9-12,19-21,29,35H,2-8,13-18,22-26H2,1H3,(H,52,59)(H,53,66)(H,54,63)(H,55,60)(H3,50,51,65);3H2,1-2H3.
What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(18-ethyl-19-oxo-23-sulfanylidene-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl)methyl]carbamate;propane?
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(18-ethyl-19-oxo-23-sulfanylidene-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl)methyl]carbamate;propane has a molecular weight of 1038.19 g/mol, XLogP of 5.66, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(18-ethyl-19-oxo-23-sulfanylidene-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl)methyl]carbamate;propane is sourced from PubChem (CID 178117961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).