2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-2,6-bis[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C96H118N18O20S2 — CID 91932617

IUPAC2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-2,6-bis[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILES[H]/N=C(\N)C1CCC(C(NC(=O)C2CCCN2C(=O)[C@H](CCCCNC(=O)C2OC3(c4ccc(O)cc4OC4CC(=O)C=CC43)c3ccc(NC(N)=S)cc32)NC(=O)C2OC3(c4ccc(O)cc4OC4CC(=O)C=CC43)c3ccc(NC(N)=S)cc32)C(=O)NC(CCCN/C(N)=N/[H])C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)CC)CC1
InChIInChI=1S/C96H118N18O20S2/c1-5-48(4)77(85(123)110-70(91(129)130)39-47(2)3)111-82(120)69(40-49-15-23-54(115)24-16-49)109-83(121)71-13-9-37-113(71)90(128)68(12-8-36-104-92(99)100)107-86(124)78(50-17-19-51(20-18-50)81(97)98)112-84(122)72-14-10-38-114(72)89(127)67(108-88(126)80-60-42-53(106-94(102)136)22-30-62(60)96(134-80)65-33-27-57(118)45-75(65)132-76-46-58(119)28-34-66(76)96)11-6-7-35-103-87(125)79-59-41-52(105-93(101)135)21-29-61(59)95(133-79)63-31-25-55(116)43-73(63)131-74-44-56(117)26-32-64(74)95/h15-16,21-34,41-43,45,47-48,50-51,64,66-72,74,76-80,115-116,118H,5-14,17-20,35-40,44,46H2,1-4H3,(H3,97,98)(H,103,125)(H,107,124)(H,108,126)(H,109,121)(H,110,123)(H,111,120)(H,112,122)(H,129,130)(H4,99,100,104)(H3,101,105,135)(H3,102,106,136)/t48?,50?,51?,64?,66?,67-,68?,69?,70?,71?,72?,74?,76?,77?,78?,79?,80?,95?,96?/m0/s1
InChIKeyXUZNAOMVPIAUTH-MOEFOPCTSA-N
MW1908.24 g/mol
LogP4.86
Rot. Bonds35

About 2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-2,6-bis[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-2,6-bis[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 91932617) has the molecular formula C96H118N18O20S2 and a molecular weight of 1908.24 g/mol. Its IUPAC name is 2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-2,6-bis[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-2,6-bis[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID91932617
Molecular FormulaC96H118N18O20S2
Molecular Weight1908.24 g/mol
Exact Mass1906.82
IUPAC Name2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-2,6-bis[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILES[H]/N=C(\N)C1CCC(C(NC(=O)C2CCCN2C(=O)[C@H](CCCCNC(=O)C2OC3(c4ccc(O)cc4OC4CC(=O)C=CC43)c3ccc(NC(N)=S)cc32)NC(=O)C2OC3(c4ccc(O)cc4OC4CC(=O)C=CC43)c3ccc(NC(N)=S)cc32)C(=O)NC(CCCN/C(N)=N/[H])C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)CC)CC1
InChIInChI=1S/C96H118N18O20S2/c1-5-48(4)77(85(123)110-70(91(129)130)39-47(2)3)111-82(120)69(40-49-15-23-54(115)24-16-49)109-83(121)71-13-9-37-113(71)90(128)68(12-8-36-104-92(99)100)107-86(124)78(50-17-19-51(20-18-50)81(97)98)112-84(122)72-14-10-38-114(72)89(127)67(108-88(126)80-60-42-53(106-94(102)136)22-30-62(60)96(134-80)65-33-27-57(118)45-75(65)132-76-46-58(119)28-34-66(76)96)11-6-7-35-103-87(125)79-59-41-52(105-93(101)135)21-29-61(59)95(133-79)63-31-25-55(116)43-73(63)131-74-44-56(117)26-32-64(74)95/h15-16,21-34,41-43,45,47-48,50-51,64,66-72,74,76-80,115-116,118H,5-14,17-20,35-40,44,46H2,1-4H3,(H3,97,98)(H,103,125)(H,107,124)(H,108,126)(H,109,121)(H,110,123)(H,111,120)(H,112,122)(H,129,130)(H4,99,100,104)(H3,101,105,135)(H3,102,106,136)/t48?,50?,51?,64?,66?,67-,68?,69?,70?,71?,72?,74?,76?,77?,78?,79?,80?,95?,96?/m0/s1
InChIKeyXUZNAOMVPIAUTH-MOEFOPCTSA-N
XLogP4.86
TPSA601.24 Ų
H-Bond Donors20
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001908.24
LogP ≤ 54.86
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-2,6-bis[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-2,6-bis[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-2,6-bis[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 91932617) is 2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-2,6-bis[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-2,6-bis[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-2,6-bis[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is [H]/N=C(\N)C1CCC(C(NC(=O)C2CCCN2C(=O)[C@H](CCCCNC(=O)C2OC3(c4ccc(O)cc4OC4CC(=O)C=CC43)c3ccc(NC(N)=S)cc32)NC(=O)C2OC3(c4ccc(O)cc4OC4CC(=O)C=CC43)c3ccc(NC(N)=S)cc32)C(=O)NC(CCCN/C(N)=N/[H])C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)CC)CC1.
What is the InChIKey of 2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-2,6-bis[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is XUZNAOMVPIAUTH-MOEFOPCTSA-N. The full InChI is InChI=1S/C96H118N18O20S2/c1-5-48(4)77(85(123)110-70(91(129)130)39-47(2)3)111-82(120)69(40-49-15-23-54(115)24-16-49)109-83(121)71-13-9-37-113(71)90(128)68(12-8-36-104-92(99)100)107-86(124)78(50-17-19-51(20-18-50)81(97)98)112-84(122)72-14-10-38-114(72)89(127)67(108-88(126)80-60-42-53(106-94(102)136)22-30-62(60)96(134-80)65-33-27-57(118)45-75(65)132-76-46-58(119)28-34-66(76)96)11-6-7-35-103-87(125)79-59-41-52(105-93(101)135)21-29-61(59)95(133-79)63-31-25-55(116)43-73(63)131-74-44-56(117)26-32-64(74)95/h15-16,21-34,41-43,45,47-48,50-51,64,66-72,74,76-80,115-116,118H,5-14,17-20,35-40,44,46H2,1-4H3,(H3,97,98)(H,103,125)(H,107,124)(H,108,126)(H,109,121)(H,110,123)(H,111,120)(H,112,122)(H,129,130)(H4,99,100,104)(H3,101,105,135)(H3,102,106,136)/t48?,50?,51?,64?,66?,67-,68?,69?,70?,71?,72?,74?,76?,77?,78?,79?,80?,95?,96?/m0/s1.
What are the key properties of 2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-2,6-bis[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-2,6-bis[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1908.24 g/mol, XLogP of 4.86, 35 rotatable bonds, 20 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-2,6-bis[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 91932617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).