4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid

C96H119Cl3F3N17O25S3 — CID 23624741

IUPAC4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)CCc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CSc1c(Cl)c(Cl)c(C(=O)O)c(C2=c3cc4c(c(S(=O)(=O)O)c3Oc3c2cc2c(c3S(=O)(=O)O)NC(C)(C)CC2C)=NC(C)(C)CC4C)c1Cl)C(N)=O
InChIInChI=1S/C94H118Cl3N17O23S3.C2HF3O2/c1-48-45-93(3,4)112-77-55(48)42-57-71(58-43-56-49(2)46-94(5,6)113-78(56)83(140(133,134)135)80(58)137-79(57)82(77)139(130,131)132)72-73(91(128)129)74(95)76(97)81(75(72)96)138-47-70(120)104-36-14-9-12-23-68(118)103-37-15-13-20-59(84(100)121)107-89(126)65-22-17-39-114(65)90(127)61(21-16-38-105-92(101)102)109-88(125)64(44-67(99)117)111-85(122)60(33-34-66(98)116)108-87(124)63(40-51-18-10-8-11-19-51)110-86(123)62(41-52-26-31-54(136-7)32-27-52)106-69(119)35-28-50-24-29-53(115)30-25-50;3-2(4,5)1(6)7/h8,10-11,18-19,24-27,29-32,42-43,48-49,59-65,112,115H,9,12-17,20-23,28,33-41,44-47H2,1-7H3,(H2,98,116)(H2,99,117)(H2,100,121)(H,103,118)(H,104,120)(H,106,119)(H,107,126)(H,108,124)(H,109,125)(H,110,123)(H,111,122)(H,128,129)(H4,101,102,105)(H,130,131,132)(H,133,134,135);(H,6,7)/t48?,49?,59-,60-,61-,62+,63-,64-,65-;/m0./s1
InChIKeyKJZNUPYBVPEBRB-FUPYLUGVSA-N
MW2170.66 g/mol
LogP6.10
Rot. Bonds48

About 4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid

4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 23624741) has the molecular formula C96H119Cl3F3N17O25S3 and a molecular weight of 2170.66 g/mol. Its IUPAC name is 4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID23624741
Molecular FormulaC96H119Cl3F3N17O25S3
Molecular Weight2170.66 g/mol
Exact Mass2167.67
IUPAC Name4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)CCc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CSc1c(Cl)c(Cl)c(C(=O)O)c(C2=c3cc4c(c(S(=O)(=O)O)c3Oc3c2cc2c(c3S(=O)(=O)O)NC(C)(C)CC2C)=NC(C)(C)CC4C)c1Cl)C(N)=O
InChIInChI=1S/C94H118Cl3N17O23S3.C2HF3O2/c1-48-45-93(3,4)112-77-55(48)42-57-71(58-43-56-49(2)46-94(5,6)113-78(56)83(140(133,134)135)80(58)137-79(57)82(77)139(130,131)132)72-73(91(128)129)74(95)76(97)81(75(72)96)138-47-70(120)104-36-14-9-12-23-68(118)103-37-15-13-20-59(84(100)121)107-89(126)65-22-17-39-114(65)90(127)61(21-16-38-105-92(101)102)109-88(125)64(44-67(99)117)111-85(122)60(33-34-66(98)116)108-87(124)63(40-51-18-10-8-11-19-51)110-86(123)62(41-52-26-31-54(136-7)32-27-52)106-69(119)35-28-50-24-29-53(115)30-25-50;3-2(4,5)1(6)7/h8,10-11,18-19,24-27,29-32,42-43,48-49,59-65,112,115H,9,12-17,20-23,28,33-41,44-47H2,1-7H3,(H2,98,116)(H2,99,117)(H2,100,121)(H,103,118)(H,104,120)(H,106,119)(H,107,126)(H,108,124)(H,109,125)(H,110,123)(H,111,122)(H,128,129)(H4,101,102,105)(H,130,131,132)(H,133,134,135);(H,6,7)/t48?,49?,59-,60-,61-,62+,63-,64-,65-;/m0./s1
InChIKeyKJZNUPYBVPEBRB-FUPYLUGVSA-N
XLogP6.10
TPSA690.70 Ų
H-Bond Donors20
H-Bond Acceptors25
Rotatable Bonds48
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002170.66
LogP ≤ 56.10
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 23624741) is 4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)CCc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CSc1c(Cl)c(Cl)c(C(=O)O)c(C2=c3cc4c(c(S(=O)(=O)O)c3Oc3c2cc2c(c3S(=O)(=O)O)NC(C)(C)CC2C)=NC(C)(C)CC4C)c1Cl)C(N)=O.
What is the InChIKey of 4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KJZNUPYBVPEBRB-FUPYLUGVSA-N. The full InChI is InChI=1S/C94H118Cl3N17O23S3.C2HF3O2/c1-48-45-93(3,4)112-77-55(48)42-57-71(58-43-56-49(2)46-94(5,6)113-78(56)83(140(133,134)135)80(58)137-79(57)82(77)139(130,131)132)72-73(91(128)129)74(95)76(97)81(75(72)96)138-47-70(120)104-36-14-9-12-23-68(118)103-37-15-13-20-59(84(100)121)107-89(126)65-22-17-39-114(65)90(127)61(21-16-38-105-92(101)102)109-88(125)64(44-67(99)117)111-85(122)60(33-34-66(98)116)108-87(124)63(40-51-18-10-8-11-19-51)110-86(123)62(41-52-26-31-54(136-7)32-27-52)106-69(119)35-28-50-24-29-53(115)30-25-50;3-2(4,5)1(6)7/h8,10-11,18-19,24-27,29-32,42-43,48-49,59-65,112,115H,9,12-17,20-23,28,33-41,44-47H2,1-7H3,(H2,98,116)(H2,99,117)(H2,100,121)(H,103,118)(H,104,120)(H,106,119)(H,107,126)(H,108,124)(H,109,125)(H,110,123)(H,111,122)(H,128,129)(H4,101,102,105)(H,130,131,132)(H,133,134,135);(H,6,7)/t48?,49?,59-,60-,61-,62+,63-,64-,65-;/m0./s1.
What are the key properties of 4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid?
4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 2170.66 g/mol, XLogP of 6.10, 48 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23624741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).