(2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C46H65N11O9 — CID 90662835

IUPAC(2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)[C@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CO)C(=O)N(C)C(C)C(N)=O)C3)c1ccccc1
InChIInChI=1S/C46H65N11O9/c1-26(39(47)60)55(3)44(65)35(25-58)54-41(62)36-24-31-18-11-17-30-20-21-33(45(66)57(36)37(30)31)53-42(63)38(29-15-9-6-10-16-29)56(4)43(64)32(19-12-22-50-46(48)49)52-40(61)34(51-27(2)59)23-28-13-7-5-8-14-28/h6,9-11,15-18,26,28,32-36,38,58H,5,7-8,12-14,19-25H2,1-4H3,(H2,47,60)(H,51,59)(H,52,61)(H,53,63)(H,54,62)(H4,48,49,50)/t26?,32-,33-,34-,35-,36-,38-/m0/s1
InChIKeyXHTWXMBSGVICDV-HQNZVEEXSA-N
MW916.09 g/mol
LogP-0.60
Rot. Bonds20

About (2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 90662835) has the molecular formula C46H65N11O9 and a molecular weight of 916.09 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name(2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID90662835
Molecular FormulaC46H65N11O9
Molecular Weight916.09 g/mol
Exact Mass915.50
IUPAC Name(2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)[C@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CO)C(=O)N(C)C(C)C(N)=O)C3)c1ccccc1
InChIInChI=1S/C46H65N11O9/c1-26(39(47)60)55(3)44(65)35(25-58)54-41(62)36-24-31-18-11-17-30-20-21-33(45(66)57(36)37(30)31)53-42(63)38(29-15-9-6-10-16-29)56(4)43(64)32(19-12-22-50-46(48)49)52-40(61)34(51-27(2)59)23-28-13-7-5-8-14-28/h6,9-11,15-18,26,28,32-36,38,58H,5,7-8,12-14,19-25H2,1-4H3,(H2,47,60)(H,51,59)(H,52,61)(H,53,63)(H,54,62)(H4,48,49,50)/t26?,32-,33-,34-,35-,36-,38-/m0/s1
InChIKeyXHTWXMBSGVICDV-HQNZVEEXSA-N
XLogP-0.60
TPSA305.05 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.09
LogP ≤ 5-0.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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'}

Analyze (2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide with MolForge

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Related Compounds

(2R)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpyrrolidine-2-carboxamide
CID 46877864
(3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid
CID 172940666
(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 10741719
methyl (2R)-2-[[(2S,11S)-11-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]propanoate
CID 139416868
(3R,6R)-6-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 90662110
(2R)-2-acetamido-N-[(2S)-3-cyclobutyl-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 166903809
(1S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-1,3-dihydroisoindole-1-carboxamide
CID 10677236
(2R)-1-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10395468
N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-phenylethyl]-methylamino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 155533808
(3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 171355159
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
CID 10653696
1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]piperidine-2-carboxamide
CID 10653245

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of (2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 90662835) is (2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.
What is the SMILES notation for (2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for (2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is CC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)[C@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CO)C(=O)N(C)C(C)C(N)=O)C3)c1ccccc1.
What is the InChIKey of (2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is XHTWXMBSGVICDV-HQNZVEEXSA-N. The full InChI is InChI=1S/C46H65N11O9/c1-26(39(47)60)55(3)44(65)35(25-58)54-41(62)36-24-31-18-11-17-30-20-21-33(45(66)57(36)37(30)31)53-42(63)38(29-15-9-6-10-16-29)56(4)43(64)32(19-12-22-50-46(48)49)52-40(61)34(51-27(2)59)23-28-13-7-5-8-14-28/h6,9-11,15-18,26,28,32-36,38,58H,5,7-8,12-14,19-25H2,1-4H3,(H2,47,60)(H,51,59)(H,52,61)(H,53,63)(H,54,62)(H4,48,49,50)/t26?,32-,33-,34-,35-,36-,38-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
(2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 916.09 g/mol, XLogP of -0.60, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 90662835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).