2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-6-amino-2-[[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-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C74H102N16O15S — CID 91932616

IUPAC2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-6-amino-2-[[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-(diaminomethylideneamino)pentanoyl]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](CCCCN)NC(=O)C2OC3(c4ccc(O)cc4OC4CC(=O)C=CC43)c3ccc(NC(N)=S)cc32)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)CC)CC1
InChIInChI=1S/C74H102N16O15S/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)55-13-9-31-89(55)70(101)52(12-8-30-81-72(78)79)83-67(98)60(41-17-19-42(20-18-41)62(76)77)88-65(96)56-14-10-32-90(56)69(100)51(11-6-7-29-75)84-68(99)61-47-35-43(82-73(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/h15-16,21-28,35-36,38-39,41-42,50-56,58-61,91-92H,5-14,17-20,29-34,37,75H2,1-4H3,(H3,76,77)(H,83,98)(H,84,99)(H,85,95)(H,86,97)(H,87,94)(H,88,96)(H,102,103)(H4,78,79,81)(H3,80,82,106)/t39?,41?,42?,50?,51-,52?,53?,54?,55?,56?,58?,59?,60?,61?,74?/m0/s1
InChIKeyDOMHSZIFJWEYPP-BSGGRNPWSA-N
MW1487.79 g/mol
LogP2.21
Rot. Bonds32

About 2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-6-amino-2-[[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-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-6-amino-2-[[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-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 91932616) has the molecular formula C74H102N16O15S and a molecular weight of 1487.79 g/mol. Its IUPAC name is 2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-6-amino-2-[[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-(diaminomethylideneamino)pentanoyl]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)-6-amino-2-[[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-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID91932616
Molecular FormulaC74H102N16O15S
Molecular Weight1487.79 g/mol
Exact Mass1486.74
IUPAC Name2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-6-amino-2-[[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-(diaminomethylideneamino)pentanoyl]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](CCCCN)NC(=O)C2OC3(c4ccc(O)cc4OC4CC(=O)C=CC43)c3ccc(NC(N)=S)cc32)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)CC)CC1
InChIInChI=1S/C74H102N16O15S/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)55-13-9-31-89(55)70(101)52(12-8-30-81-72(78)79)83-67(98)60(41-17-19-42(20-18-41)62(76)77)88-65(96)56-14-10-32-90(56)69(100)51(11-6-7-29-75)84-68(99)61-47-35-43(82-73(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/h15-16,21-28,35-36,38-39,41-42,50-56,58-61,91-92H,5-14,17-20,29-34,37,75H2,1-4H3,(H3,76,77)(H,83,98)(H,84,99)(H,85,95)(H,86,97)(H,87,94)(H,88,96)(H,102,103)(H4,78,79,81)(H3,80,82,106)/t39?,41?,42?,50?,51-,52?,53?,54?,55?,56?,58?,59?,60?,61?,74?/m0/s1
InChIKeyDOMHSZIFJWEYPP-BSGGRNPWSA-N
XLogP2.21
TPSA506.85 Ų
H-Bond Donors16
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001487.79
LogP ≤ 52.21
H-Bond Donors ≤ 516
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 2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-6-amino-2-[[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-(diaminomethylideneamino)pentanoyl]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)-6-amino-2-[[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-(diaminomethylideneamino)pentanoyl]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)-6-amino-2-[[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-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 91932616) is 2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-6-amino-2-[[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-(diaminomethylideneamino)pentanoyl]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)-6-amino-2-[[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-(diaminomethylideneamino)pentanoyl]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)-6-amino-2-[[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-(diaminomethylideneamino)pentanoyl]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](CCCCN)NC(=O)C2OC3(c4ccc(O)cc4OC4CC(=O)C=CC43)c3ccc(NC(N)=S)cc32)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)CC)CC1.
What is the InChIKey of 2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-6-amino-2-[[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-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is DOMHSZIFJWEYPP-BSGGRNPWSA-N. The full InChI is InChI=1S/C74H102N16O15S/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)55-13-9-31-89(55)70(101)52(12-8-30-81-72(78)79)83-67(98)60(41-17-19-42(20-18-41)62(76)77)88-65(96)56-14-10-32-90(56)69(100)51(11-6-7-29-75)84-68(99)61-47-35-43(82-73(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/h15-16,21-28,35-36,38-39,41-42,50-56,58-61,91-92H,5-14,17-20,29-34,37,75H2,1-4H3,(H3,76,77)(H,83,98)(H,84,99)(H,85,95)(H,86,97)(H,87,94)(H,88,96)(H,102,103)(H4,78,79,81)(H3,80,82,106)/t39?,41?,42?,50?,51-,52?,53?,54?,55?,56?,58?,59?,60?,61?,74?/m0/s1.
What are the key properties of 2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-6-amino-2-[[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-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-6-amino-2-[[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-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1487.79 g/mol, XLogP of 2.21, 32 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-[[1-[(2S)-6-amino-2-[[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-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 91932616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).