3-[3-[[3-(butylcarbamoylamino)phenyl]sulfonylamino]phenyl]-3-[[4-[[(1S)-1-[3-[(2S)-2-[[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-methoxymethyl]pyrrolidin-1-yl]oxiran-2-yl]ethyl]carbamothioylamino]phenyl]carbamoylamino]propanoate

C63H72N11O13S2- — CID 142168330

IUPAC3-[3-[[3-(butylcarbamoylamino)phenyl]sulfonylamino]phenyl]-3-[[4-[[(1S)-1-[3-[(2S)-2-[[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-methoxymethyl]pyrrolidin-1-yl]oxiran-2-yl]ethyl]carbamothioylamino]phenyl]carbamoylamino]propanoate
SMILESCCCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)[O-])NC(=O)Nc3ccc(NC(=S)N[C@@H](C)C4OC4N4CCC[C@H]4C(N[C@H](C(=O)O[C@]4(CC)C(=O)OCc5c4cc4n(c5=O)Cc5cc6ccccc6nc5-4)C(C)C)OC)cc3)c2)c1
InChIInChI=1S/C63H73N11O13S2/c1-7-9-26-64-60(80)67-42-17-13-19-44(30-42)89(82,83)72-43-18-12-16-38(29-43)48(32-51(75)76)70-61(81)66-40-22-24-41(25-23-40)68-62(88)65-36(5)54-57(86-54)73-27-14-21-49(73)55(84-6)71-52(35(3)4)58(78)87-63(8-2)46-31-50-53-39(28-37-15-10-11-20-47(37)69-53)33-74(50)56(77)45(46)34-85-59(63)79/h10-13,15-20,22-25,28-31,35-36,48-49,52,54-55,57,71-72H,7-9,14,21,26-27,32-34H2,1-6H3,(H,75,76)(H2,64,67,80)(H2,65,68,88)(H2,66,70,81)/p-1/t36-,48?,49-,52-,54?,55?,57?,63-/m0/s1
InChIKeyLDGQVQOUTDZAQX-AYOXTMAFSA-M
MW1255.47 g/mol
LogP6.51
Rot. Bonds24

About 3-[3-[[3-(butylcarbamoylamino)phenyl]sulfonylamino]phenyl]-3-[[4-[[(1S)-1-[3-[(2S)-2-[[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-methoxymethyl]pyrrolidin-1-yl]oxiran-2-yl]ethyl]carbamothioylamino]phenyl]carbamoylamino]propanoate

3-[3-[[3-(butylcarbamoylamino)phenyl]sulfonylamino]phenyl]-3-[[4-[[(1S)-1-[3-[(2S)-2-[[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-methoxymethyl]pyrrolidin-1-yl]oxiran-2-yl]ethyl]carbamothioylamino]phenyl]carbamoylamino]propanoate (PubChem CID 142168330) has the molecular formula C63H72N11O13S2- and a molecular weight of 1255.47 g/mol. Its IUPAC name is 3-[3-[[3-(butylcarbamoylamino)phenyl]sulfonylamino]phenyl]-3-[[4-[[(1S)-1-[3-[(2S)-2-[[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-methoxymethyl]pyrrolidin-1-yl]oxiran-2-yl]ethyl]carbamothioylamino]phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Name3-[3-[[3-(butylcarbamoylamino)phenyl]sulfonylamino]phenyl]-3-[[4-[[(1S)-1-[3-[(2S)-2-[[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-methoxymethyl]pyrrolidin-1-yl]oxiran-2-yl]ethyl]carbamothioylamino]phenyl]carbamoylamino]propanoate
PubChem CID142168330
Molecular FormulaC63H72N11O13S2-
Molecular Weight1255.47 g/mol
Exact Mass1254.48
IUPAC Name3-[3-[[3-(butylcarbamoylamino)phenyl]sulfonylamino]phenyl]-3-[[4-[[(1S)-1-[3-[(2S)-2-[[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-methoxymethyl]pyrrolidin-1-yl]oxiran-2-yl]ethyl]carbamothioylamino]phenyl]carbamoylamino]propanoate
SMILESCCCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)[O-])NC(=O)Nc3ccc(NC(=S)N[C@@H](C)C4OC4N4CCC[C@H]4C(N[C@H](C(=O)O[C@]4(CC)C(=O)OCc5c4cc4n(c5=O)Cc5cc6ccccc6nc5-4)C(C)C)OC)cc3)c2)c1
InChIInChI=1S/C63H73N11O13S2/c1-7-9-26-64-60(80)67-42-17-13-19-44(30-42)89(82,83)72-43-18-12-16-38(29-43)48(32-51(75)76)70-61(81)66-40-22-24-41(25-23-40)68-62(88)65-36(5)54-57(86-54)73-27-14-21-49(73)55(84-6)71-52(35(3)4)58(78)87-63(8-2)46-31-50-53-39(28-37-15-10-11-20-47(37)69-53)33-74(50)56(77)45(46)34-85-59(63)79/h10-13,15-20,22-25,28-31,35-36,48-49,52,54-55,57,71-72H,7-9,14,21,26-27,32-34H2,1-6H3,(H,75,76)(H2,64,67,80)(H2,65,68,88)(H2,66,70,81)/p-1/t36-,48?,49-,52-,54?,55?,57?,63-/m0/s1
InChIKeyLDGQVQOUTDZAQX-AYOXTMAFSA-M
XLogP6.51
TPSA317.14 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001255.47
LogP ≤ 56.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[3-[[3-(butylcarbamoylamino)phenyl]sulfonylamino]phenyl]-3-[[4-[[(1S)-1-[3-[(2S)-2-[[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-methoxymethyl]pyrrolidin-1-yl]oxiran-2-yl]ethyl]carbamothioylamino]phenyl]carbamoylamino]propanoate with MolForge

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Related Compounds

3-[[4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamothioylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid;methane
CID 161173741
(19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[2-[[4-[(3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]propanoylamino]propanoate
CID 59032612
(19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) (2S)-2-aminopropanoate
CID 174382040
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2R)-2-methylbutanoate
CID 71197661
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate
CID 102305432
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate
CID 118014315
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] N,N-dihexylcarbamate
CID 171920627
19-[(Z)-but-2-en-2-yl]oxy-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 155711087
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-acetamidoacetate
CID 11719289
(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid
CID 174478395
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(thiophene-2-carbonylcarbamothioylamino)acetate
CID 162675595
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid
CID 10196972

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(butylcarbamoylamino)phenyl]sulfonylamino]phenyl]-3-[[4-[[(1S)-1-[3-[(2S)-2-[[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-methoxymethyl]pyrrolidin-1-yl]oxiran-2-yl]ethyl]carbamothioylamino]phenyl]carbamoylamino]propanoate?
The IUPAC name of 3-[3-[[3-(butylcarbamoylamino)phenyl]sulfonylamino]phenyl]-3-[[4-[[(1S)-1-[3-[(2S)-2-[[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-methoxymethyl]pyrrolidin-1-yl]oxiran-2-yl]ethyl]carbamothioylamino]phenyl]carbamoylamino]propanoate (CID 142168330) is 3-[3-[[3-(butylcarbamoylamino)phenyl]sulfonylamino]phenyl]-3-[[4-[[(1S)-1-[3-[(2S)-2-[[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-methoxymethyl]pyrrolidin-1-yl]oxiran-2-yl]ethyl]carbamothioylamino]phenyl]carbamoylamino]propanoate.
What is the SMILES notation for 3-[3-[[3-(butylcarbamoylamino)phenyl]sulfonylamino]phenyl]-3-[[4-[[(1S)-1-[3-[(2S)-2-[[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-methoxymethyl]pyrrolidin-1-yl]oxiran-2-yl]ethyl]carbamothioylamino]phenyl]carbamoylamino]propanoate?
The canonical SMILES for 3-[3-[[3-(butylcarbamoylamino)phenyl]sulfonylamino]phenyl]-3-[[4-[[(1S)-1-[3-[(2S)-2-[[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-methoxymethyl]pyrrolidin-1-yl]oxiran-2-yl]ethyl]carbamothioylamino]phenyl]carbamoylamino]propanoate is CCCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)[O-])NC(=O)Nc3ccc(NC(=S)N[C@@H](C)C4OC4N4CCC[C@H]4C(N[C@H](C(=O)O[C@]4(CC)C(=O)OCc5c4cc4n(c5=O)Cc5cc6ccccc6nc5-4)C(C)C)OC)cc3)c2)c1.
What is the InChIKey of 3-[3-[[3-(butylcarbamoylamino)phenyl]sulfonylamino]phenyl]-3-[[4-[[(1S)-1-[3-[(2S)-2-[[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-methoxymethyl]pyrrolidin-1-yl]oxiran-2-yl]ethyl]carbamothioylamino]phenyl]carbamoylamino]propanoate?
The InChIKey is LDGQVQOUTDZAQX-AYOXTMAFSA-M. The full InChI is InChI=1S/C63H73N11O13S2/c1-7-9-26-64-60(80)67-42-17-13-19-44(30-42)89(82,83)72-43-18-12-16-38(29-43)48(32-51(75)76)70-61(81)66-40-22-24-41(25-23-40)68-62(88)65-36(5)54-57(86-54)73-27-14-21-49(73)55(84-6)71-52(35(3)4)58(78)87-63(8-2)46-31-50-53-39(28-37-15-10-11-20-47(37)69-53)33-74(50)56(77)45(46)34-85-59(63)79/h10-13,15-20,22-25,28-31,35-36,48-49,52,54-55,57,71-72H,7-9,14,21,26-27,32-34H2,1-6H3,(H,75,76)(H2,64,67,80)(H2,65,68,88)(H2,66,70,81)/p-1/t36-,48?,49-,52-,54?,55?,57?,63-/m0/s1.
What are the key properties of 3-[3-[[3-(butylcarbamoylamino)phenyl]sulfonylamino]phenyl]-3-[[4-[[(1S)-1-[3-[(2S)-2-[[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-methoxymethyl]pyrrolidin-1-yl]oxiran-2-yl]ethyl]carbamothioylamino]phenyl]carbamoylamino]propanoate?
3-[3-[[3-(butylcarbamoylamino)phenyl]sulfonylamino]phenyl]-3-[[4-[[(1S)-1-[3-[(2S)-2-[[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-methoxymethyl]pyrrolidin-1-yl]oxiran-2-yl]ethyl]carbamothioylamino]phenyl]carbamoylamino]propanoate has a molecular weight of 1255.47 g/mol, XLogP of 6.51, 24 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(butylcarbamoylamino)phenyl]sulfonylamino]phenyl]-3-[[4-[[(1S)-1-[3-[(2S)-2-[[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-methoxymethyl]pyrrolidin-1-yl]oxiran-2-yl]ethyl]carbamothioylamino]phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 142168330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).