(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

C74H100N16O15S — CID 122197319

About (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

(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 (PubChem CID 122197319) has the molecular formula C74H100N16O15S and a molecular weight of 1485.78 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 122197319
• Molecular Formula: C74H100N16O15S
• Molecular Weight: 1485.78 g/mol
• Exact Mass: 1484.73
• IUPAC Name: (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
• SMILES: [H]/N=C(\N)C1CCC([C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCCNC(=O)C2OC3(c4ccc(O)cc4Oc4cc(O)ccc43)c3ccc(NC(N)=S)cc32)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)CC1
• InChI: InChI=1S/C74H100N16O15S/c1-5-39(4)59(66(97)86-54(71(102)103)33-38(2)3)87-63(94)53(34-40-15-22-44(91)23-16-40)85-64(95)55-13-10-32-90(55)70(101)52(12-8-30-82-72(78)79)84-67(98)60(41-17-19-42(20-18-41)62(76)77)88-65(96)56-14-9-31-89(56)69(100)51(75)11-6-7-29-81-68(99)61-47-35-43(83-73(80)106)21-26-48(47)74(105-61)49-27-24-45(92)36-57(49)104-58-37-46(93)25-28-50(58)74/h15-16,21-28,35-39,41-42,51-56,59-61,91-93H,5-14,17-20,29-34,75H2,1-4H3,(H3,76,77)(H,81,99)(H,84,98)(H,85,95)(H,86,97)(H,87,94)(H,88,96)(H,102,103)(H4,78,79,82)(H3,80,83,106)/t39-,41?,42?,51-,52-,53-,54-,55-,56-,59-,60-,61?/m0/s1
• InChIKey: UXCMQNVLJHCVKK-DOSTWRLVSA-N
• XLogP: 3.16
• TPSA: 510.01 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.78
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	17
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 (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [H]/N=C(\N)C1CCC([C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCCNC(=O)C2OC3(c4ccc(O)cc4Oc4cc(O)ccc43)c3ccc(NC(N)=S)cc32)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)CC1.

What is the InChIKey of (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?

The InChIKey is UXCMQNVLJHCVKK-DOSTWRLVSA-N. The full InChI is InChI=1S/C74H100N16O15S/c1-5-39(4)59(66(97)86-54(71(102)103)33-38(2)3)87-63(94)53(34-40-15-22-44(91)23-16-40)85-64(95)55-13-10-32-90(55)70(101)52(12-8-30-82-72(78)79)84-67(98)60(41-17-19-42(20-18-41)62(76)77)88-65(96)56-14-9-31-89(56)69(100)51(75)11-6-7-29-81-68(99)61-47-35-43(83-73(80)106)21-26-48(47)74(105-61)49-27-24-45(92)36-57(49)104-58-37-46(93)25-28-50(58)74/h15-16,21-28,35-39,41-42,51-56,59-61,91-93H,5-14,17-20,29-34,75H2,1-4H3,(H3,76,77)(H,81,99)(H,84,98)(H,85,95)(H,86,97)(H,87,94)(H,88,96)(H,102,103)(H4,78,79,82)(H3,80,83,106)/t39-,41?,42?,51-,52-,53-,54-,55-,56-,59-,60-,61?/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-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?

(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 has a molecular weight of 1485.78 g/mol, XLogP of 3.16, 32 rotatable bonds, 17 hydrogen bond donors, and 18 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-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 is sourced from PubChem (CID 122197319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).