(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-bis[[3',6'-dihydroxy-6-[(C-sulfanylcarbonimidoyl)amino]spiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C96H114N18O20S2 — CID 122197318

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-bis[[3',6'-dihydroxy-6-[(C-sulfanylcarbonimidoyl)amino]spiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILES[H]/N=C(\S)Nc1ccc2c(c1)C(C(=O)NCCCC[C@H](NC(=O)C1OC3(c4ccc(O)cc4Oc4cc(O)ccc43)c3ccc(N/C(S)=N/[H])cc31)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)C1CCC(/C(N)=N/[H])CC1)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C96H114N18O20S2/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/h15-16,21-34,41-48,50-51,67-72,77-80,115-119H,5-14,17-20,35-40H2,1-4H3,(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?,67-,68-,69-,70-,71-,72-,77-,78-,79?,80?/m0/s1
InChIKeySYDQZAXKBKNWCX-MTEBRZAJSA-N
MW1904.21 g/mol
LogP7.80
Rot. Bonds35

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-bis[[3',6'-dihydroxy-6-[(C-sulfanylcarbonimidoyl)amino]spiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-bis[[3',6'-dihydroxy-6-[(C-sulfanylcarbonimidoyl)amino]spiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 122197318) has the molecular formula C96H114N18O20S2 and a molecular weight of 1904.21 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-bis[[3',6'-dihydroxy-6-[(C-sulfanylcarbonimidoyl)amino]spiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-bis[[3',6'-dihydroxy-6-[(C-sulfanylcarbonimidoyl)amino]spiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID122197318
Molecular FormulaC96H114N18O20S2
Molecular Weight1904.21 g/mol
Exact Mass1902.79
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-bis[[3',6'-dihydroxy-6-[(C-sulfanylcarbonimidoyl)amino]spiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILES[H]/N=C(\S)Nc1ccc2c(c1)C(C(=O)NCCCC[C@H](NC(=O)C1OC3(c4ccc(O)cc4Oc4cc(O)ccc43)c3ccc(N/C(S)=N/[H])cc31)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)C1CCC(/C(N)=N/[H])CC1)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C96H114N18O20S2/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/h15-16,21-34,41-48,50-51,67-72,77-80,115-119H,5-14,17-20,35-40H2,1-4H3,(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?,67-,68-,69-,70-,71-,72-,77-,78-,79?,80?/m0/s1
InChIKeySYDQZAXKBKNWCX-MTEBRZAJSA-N
XLogP7.80
TPSA605.72 Ų
H-Bond Donors23
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001904.21
LogP ≤ 57.80
H-Bond Donors ≤ 523
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': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-bis[[3',6'-dihydroxy-6-[(C-sulfanylcarbonimidoyl)amino]spiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(4-carbamimidoylcyclohexyl)-2-[[(2S)-1-[(2S)-2-[[6-(carbamothioylamino)-3',6'-dihydroxyspiro[1H-2-benzofuran-3,9'-4a,9a-dihydroxanthene]-1-carbonyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
CID 90663196
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[6-(carbamothioylamino)-3',6'-dihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 122197319
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(4-carbamimidoylcyclohexyl)-2-[[(2S)-1-[(2S)-2-[[6-(carbamothioylamino)-3',6'-dihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
CID 122197300
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[6-(carbamothioylamino)-3',6'-dihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 122197320
epsilon-FITC-DLys-Pro-Gly(PipAm)-Arg-Pro-Tyr--Ile-Leu-OH
CID 91932614
alpha-FITC-Gly(Pip)-Pro-Gly(PipAm)-Arg-Pro-Tyr--tBuGly-Leu-OH
CID 91932615
alpha-FITC-DLys-Pro-Gly(PipAm)-Arg-Pro-Tyr--Ile-Leu-OH
CID 91932616
alpha,epsilon-Bis(FITC)-DLys-Pro-Gly(PipAm)-Arg-Pro-Tyr--Ile-Leu-OH
CID 91932617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-bis[[3',6'-dihydroxy-6-[(C-sulfanylcarbonimidoyl)amino]spiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-bis[[3',6'-dihydroxy-6-[(C-sulfanylcarbonimidoyl)amino]spiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 122197318) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-bis[[3',6'-dihydroxy-6-[(C-sulfanylcarbonimidoyl)amino]spiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-bis[[3',6'-dihydroxy-6-[(C-sulfanylcarbonimidoyl)amino]spiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-bis[[3',6'-dihydroxy-6-[(C-sulfanylcarbonimidoyl)amino]spiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is [H]/N=C(\S)Nc1ccc2c(c1)C(C(=O)NCCCC[C@H](NC(=O)C1OC3(c4ccc(O)cc4Oc4cc(O)ccc43)c3ccc(N/C(S)=N/[H])cc31)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)C1CCC(/C(N)=N/[H])CC1)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-bis[[3',6'-dihydroxy-6-[(C-sulfanylcarbonimidoyl)amino]spiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is SYDQZAXKBKNWCX-MTEBRZAJSA-N. The full InChI is InChI=1S/C96H114N18O20S2/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/h15-16,21-34,41-48,50-51,67-72,77-80,115-119H,5-14,17-20,35-40H2,1-4H3,(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?,67-,68-,69-,70-,71-,72-,77-,78-,79?,80?/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-bis[[3',6'-dihydroxy-6-[(C-sulfanylcarbonimidoyl)amino]spiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-bis[[3',6'-dihydroxy-6-[(C-sulfanylcarbonimidoyl)amino]spiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1904.21 g/mol, XLogP of 7.80, 35 rotatable bonds, 23 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-bis[[3',6'-dihydroxy-6-[(C-sulfanylcarbonimidoyl)amino]spiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 122197318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).