2-[[2-[[2-[[1-[2-[[2-(4-carbamimidoylcyclohexyl)-2-[[1-[(2S)-2-[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-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

C75H102N16O15S — CID 91932615

About 2-[[2-[[2-[[1-[2-[[2-(4-carbamimidoylcyclohexyl)-2-[[1-[(2S)-2-[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-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

2-[[2-[[2-[[1-[2-[[2-(4-carbamimidoylcyclohexyl)-2-[[1-[(2S)-2-[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-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 (PubChem CID 91932615) has the molecular formula C75H102N16O15S and a molecular weight of 1499.80 g/mol. Its IUPAC name is 2-[[2-[[2-[[1-[2-[[2-(4-carbamimidoylcyclohexyl)-2-[[1-[(2S)-2-[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-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.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[1-[2-[[2-(4-carbamimidoylcyclohexyl)-2-[[1-[(2S)-2-[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-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
• PubChem CID: 91932615
• Molecular Formula: C75H102N16O15S
• Molecular Weight: 1499.80 g/mol
• Exact Mass: 1498.74
• IUPAC Name: 2-[[2-[[2-[[1-[2-[[2-(4-carbamimidoylcyclohexyl)-2-[[1-[(2S)-2-[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-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
• SMILES: [H]/N=C(\N)C1CCC(C(NC(=O)C2CCCN2C(=O)[C@@H](NC(=O)C2OC3(c4ccc(O)cc4OC4CC(=O)C=CC43)c3ccc(NC(N)=S)cc32)C2CCNCC2)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)(C)C)CC1
• InChI: InChI=1S/C75H102N16O15S/c1-38(2)33-53(71(103)104)86-68(100)61(74(3,4)5)89-63(95)52(34-39-12-19-44(92)20-13-39)85-64(96)54-10-7-31-90(54)69(101)51(9-6-28-82-72(78)79)84-66(98)58(40-14-16-42(17-15-40)62(76)77)87-65(97)55-11-8-32-91(55)70(102)59(41-26-29-81-30-27-41)88-67(99)60-47-35-43(83-73(80)107)18-23-48(47)75(106-60)49-24-21-45(93)36-56(49)105-57-37-46(94)22-25-50(57)75/h12-13,18-25,35-36,38,40-42,50-55,57-61,81,92-93H,6-11,14-17,26-34,37H2,1-5H3,(H3,76,77)(H,84,98)(H,85,96)(H,86,100)(H,87,97)(H,88,99)(H,89,95)(H,103,104)(H4,78,79,82)(H3,80,83,107)/t40?,42?,50?,51?,52?,53?,54?,55?,57?,58?,59-,60?,61?,75?/m0/s1
• InChIKey: MBGDSGXTFLXGMM-HLKMHSGQSA-N
• XLogP: 2.08
• TPSA: 492.86 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1499.80
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[1-[2-[[2-(4-carbamimidoylcyclohexyl)-2-[[1-[(2S)-2-[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-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?

The IUPAC name of 2-[[2-[[2-[[1-[2-[[2-(4-carbamimidoylcyclohexyl)-2-[[1-[(2S)-2-[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-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 91932615) is 2-[[2-[[2-[[1-[2-[[2-(4-carbamimidoylcyclohexyl)-2-[[1-[(2S)-2-[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-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.

What is the SMILES notation for 2-[[2-[[2-[[1-[2-[[2-(4-carbamimidoylcyclohexyl)-2-[[1-[(2S)-2-[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-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?

The canonical SMILES for 2-[[2-[[2-[[1-[2-[[2-(4-carbamimidoylcyclohexyl)-2-[[1-[(2S)-2-[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-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 is [H]/N=C(\N)C1CCC(C(NC(=O)C2CCCN2C(=O)[C@@H](NC(=O)C2OC3(c4ccc(O)cc4OC4CC(=O)C=CC43)c3ccc(NC(N)=S)cc32)C2CCNCC2)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)(C)C)CC1.

What is the InChIKey of 2-[[2-[[2-[[1-[2-[[2-(4-carbamimidoylcyclohexyl)-2-[[1-[(2S)-2-[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-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?

The InChIKey is MBGDSGXTFLXGMM-HLKMHSGQSA-N. The full InChI is InChI=1S/C75H102N16O15S/c1-38(2)33-53(71(103)104)86-68(100)61(74(3,4)5)89-63(95)52(34-39-12-19-44(92)20-13-39)85-64(96)54-10-7-31-90(54)69(101)51(9-6-28-82-72(78)79)84-66(98)58(40-14-16-42(17-15-40)62(76)77)87-65(97)55-11-8-32-91(55)70(102)59(41-26-29-81-30-27-41)88-67(99)60-47-35-43(83-73(80)107)18-23-48(47)75(106-60)49-24-21-45(93)36-56(49)105-57-37-46(94)22-25-50(57)75/h12-13,18-25,35-36,38,40-42,50-55,57-61,81,92-93H,6-11,14-17,26-34,37H2,1-5H3,(H3,76,77)(H,84,98)(H,85,96)(H,86,100)(H,87,97)(H,88,99)(H,89,95)(H,103,104)(H4,78,79,82)(H3,80,83,107)/t40?,42?,50?,51?,52?,53?,54?,55?,57?,58?,59-,60?,61?,75?/m0/s1.

What are the key properties of 2-[[2-[[2-[[1-[2-[[2-(4-carbamimidoylcyclohexyl)-2-[[1-[(2S)-2-[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-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?

2-[[2-[[2-[[1-[2-[[2-(4-carbamimidoylcyclohexyl)-2-[[1-[(2S)-2-[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-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 has a molecular weight of 1499.80 g/mol, XLogP of 2.08, 27 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[1-[2-[[2-(4-carbamimidoylcyclohexyl)-2-[[1-[(2S)-2-[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-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 is sourced from PubChem (CID 91932615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).