(3S)-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-4-oxobutanoic acid

C111H150N14O35 — CID 171621892

IUPAC(3S)-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-4-oxobutanoic acid
SMILESCCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCNC(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC)C(C)C)C(C)C
InChIInChI=1S/C111H150N14O35/c1-12-68-70-22-16-18-24-78(70)118-95-72(68)62-124-85(95)58-76-74(100(124)137)64-156-106(143)110(76,14-3)158-104(141)93(66(5)6)120-98(135)83-26-20-36-122(83)102(139)81(60-91(130)131)116-89(128)31-39-147-44-50-152-53-47-149-41-33-112-87(126)29-28-80(115-88(127)30-38-146-46-52-154-56-57-155-55-49-151-43-35-114-108(145)160-109(9,10)11)97(134)113-34-42-150-48-54-153-51-45-148-40-32-90(129)117-82(61-92(132)133)103(140)123-37-21-27-84(123)99(136)121-94(67(7)8)105(142)159-111(15-4)77-59-86-96-73(63-125(86)101(138)75(77)65-157-107(111)144)69(13-2)71-23-17-19-25-79(71)119-96/h16-19,22-25,58-59,66-67,80-84,93-94H,12-15,20-21,26-57,60-65H2,1-11H3,(H,112,126)(H,113,134)(H,114,145)(H,115,127)(H,116,128)(H,117,129)(H,120,135)(H,121,136)(H,130,131)(H,132,133)/t80-,81-,82-,83-,84-,93-,94-,110-,111-/m0/s1
InChIKeyGVUJIVYLFPXWJV-PEPWIJEMSA-N
MW2240.48 g/mol
LogP3.94
Rot. Bonds66

About (3S)-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-4-oxobutanoic acid

(3S)-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-4-oxobutanoic acid (PubChem CID 171621892) has the molecular formula C111H150N14O35 and a molecular weight of 2240.48 g/mol. Its IUPAC name is (3S)-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-4-oxobutanoic acid
PubChem CID171621892
Molecular FormulaC111H150N14O35
Molecular Weight2240.48 g/mol
Exact Mass2239.04
IUPAC Name(3S)-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-4-oxobutanoic acid
SMILESCCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCNC(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC)C(C)C)C(C)C
InChIInChI=1S/C111H150N14O35/c1-12-68-70-22-16-18-24-78(70)118-95-72(68)62-124-85(95)58-76-74(100(124)137)64-156-106(143)110(76,14-3)158-104(141)93(66(5)6)120-98(135)83-26-20-36-122(83)102(139)81(60-91(130)131)116-89(128)31-39-147-44-50-152-53-47-149-41-33-112-87(126)29-28-80(115-88(127)30-38-146-46-52-154-56-57-155-55-49-151-43-35-114-108(145)160-109(9,10)11)97(134)113-34-42-150-48-54-153-51-45-148-40-32-90(129)117-82(61-92(132)133)103(140)123-37-21-27-84(123)99(136)121-94(67(7)8)105(142)159-111(15-4)77-59-86-96-73(63-125(86)101(138)75(77)65-157-107(111)144)69(13-2)71-23-17-19-25-79(71)119-96/h16-19,22-25,58-59,66-67,80-84,93-94H,12-15,20-21,26-57,60-65H2,1-11H3,(H,112,126)(H,113,134)(H,114,145)(H,115,127)(H,116,128)(H,117,129)(H,120,135)(H,121,136)(H,130,131)(H,132,133)/t80-,81-,82-,83-,84-,93-,94-,110-,111-/m0/s1
InChIKeyGVUJIVYLFPXWJV-PEPWIJEMSA-N
XLogP3.94
TPSA624.53 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds66
Heavy Atoms160
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002240.48
LogP ≤ 53.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-4-oxobutanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-4-oxobutanoic acid (CID 171621892) is (3S)-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-4-oxobutanoic acid is CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCNC(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC)C(C)C)C(C)C.
What is the InChIKey of (3S)-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-4-oxobutanoic acid?
The InChIKey is GVUJIVYLFPXWJV-PEPWIJEMSA-N. The full InChI is InChI=1S/C111H150N14O35/c1-12-68-70-22-16-18-24-78(70)118-95-72(68)62-124-85(95)58-76-74(100(124)137)64-156-106(143)110(76,14-3)158-104(141)93(66(5)6)120-98(135)83-26-20-36-122(83)102(139)81(60-91(130)131)116-89(128)31-39-147-44-50-152-53-47-149-41-33-112-87(126)29-28-80(115-88(127)30-38-146-46-52-154-56-57-155-55-49-151-43-35-114-108(145)160-109(9,10)11)97(134)113-34-42-150-48-54-153-51-45-148-40-32-90(129)117-82(61-92(132)133)103(140)123-37-21-27-84(123)99(136)121-94(67(7)8)105(142)159-111(15-4)77-59-86-96-73(63-125(86)101(138)75(77)65-157-107(111)144)69(13-2)71-23-17-19-25-79(71)119-96/h16-19,22-25,58-59,66-67,80-84,93-94H,12-15,20-21,26-57,60-65H2,1-11H3,(H,112,126)(H,113,134)(H,114,145)(H,115,127)(H,116,128)(H,117,129)(H,120,135)(H,121,136)(H,130,131)(H,132,133)/t80-,81-,82-,83-,84-,93-,94-,110-,111-/m0/s1.
What are the key properties of (3S)-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-4-oxobutanoic acid?
(3S)-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-4-oxobutanoic acid has a molecular weight of 2240.48 g/mol, XLogP of 3.94, 66 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-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]-4-oxobutanoic acid is sourced from PubChem (CID 171621892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).