(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

C75H102N16O15S — CID 90663196

IUPAC(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
SMILES[H]/N=C(\N)C1CCC([C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C2OC3(c4ccc(O)cc4OC4C=C(O)C=CC43)c3ccc(NC(N)=S)cc32)C2CCNCC2)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(C)(C)C)CC1
InChIInChI=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/h12-13,18-25,35-38,40-42,49,51-56,58-61,81,92-94H,6-11,14-17,26-34H2,1-5H3,(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?,49?,51-,52-,53-,54-,55-,56?,58-,59-,60?,61+,75?/m0/s1
InChIKeyJOYLJDZXJBLTLY-QWXVIHLNSA-N
MW1499.80 g/mol
LogP2.56
Rot. Bonds27

About (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

(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 (PubChem CID 90663196) has the molecular formula C75H102N16O15S and a molecular weight of 1499.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90663196
Molecular FormulaC75H102N16O15S
Molecular Weight1499.80 g/mol
Exact Mass1498.74
IUPAC Name(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
SMILES[H]/N=C(\N)C1CCC([C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C2OC3(c4ccc(O)cc4OC4C=C(O)C=CC43)c3ccc(NC(N)=S)cc32)C2CCNCC2)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(C)(C)C)CC1
InChIInChI=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/h12-13,18-25,35-38,40-42,49,51-56,58-61,81,92-94H,6-11,14-17,26-34H2,1-5H3,(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?,49?,51-,52-,53-,54-,55-,56?,58-,59-,60?,61+,75?/m0/s1
InChIKeyJOYLJDZXJBLTLY-QWXVIHLNSA-N
XLogP2.56
TPSA496.02 Ų
H-Bond Donors17
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.80
LogP ≤ 52.56
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1018

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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(\N)C1CCC([C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C2OC3(c4ccc(O)cc4OC4C=C(O)C=CC43)c3ccc(NC(N)=S)cc32)C2CCNCC2)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(C)(C)C)CC1.
What is the InChIKey of (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?
The InChIKey is JOYLJDZXJBLTLY-QWXVIHLNSA-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/h12-13,18-25,35-38,40-42,49,51-56,58-61,81,92-94H,6-11,14-17,26-34H2,1-5H3,(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?,49?,51-,52-,53-,54-,55-,56?,58-,59-,60?,61+,75?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1499.80 g/mol, XLogP of 2.56, 27 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90663196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).