(7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide

C29H47N7O6 — CID 167130740

IUPAC(7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
SMILESCC(C)CC[C@@H]1[C@H](CCCCOC2=CC=C(C[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC)C=C2)C(=O)NO
InChIInChI=1S/C29H47N7O6/c1-18(2)9-14-22-21(26(38)36-41)7-4-5-16-42-20-12-10-19(11-13-20)17-24(35-25(22)37)28(40)34-23(27(39)32-3)8-6-15-33-29(30)31/h10-13,18,21-24,41H,4-9,14-17H2,1-3H3,(H,32,39)(H,34,40)(H,35,37)(H,36,38)(H4,30,31,33)/t21-,22+,23-,24-/m0/s1
InChIKeyKVWAWIFHIYEIIN-KIHHCIJBSA-N
MW589.70 g/mol
LogP1.20
Rot. Bonds11

About (7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide

(7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide (PubChem CID 167130740) has the molecular formula C29H47N7O6 and a molecular weight of 589.70 g/mol. Its IUPAC name is (7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide.

Molecular Properties

Compound Name(7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
PubChem CID167130740
Molecular FormulaC29H47N7O6
Molecular Weight589.70 g/mol
Exact Mass589.36
IUPAC Name(7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
SMILESCC(C)CC[C@@H]1[C@H](CCCCOC2=CC=C(C[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC)C=C2)C(=O)NO
InChIInChI=1S/C29H47N7O6/c1-18(2)9-14-22-21(26(38)36-41)7-4-5-16-42-20-12-10-19(11-13-20)17-24(35-25(22)37)28(40)34-23(27(39)32-3)8-6-15-33-29(30)31/h10-13,18,21-24,41H,4-9,14-17H2,1-3H3,(H,32,39)(H,34,40)(H,35,37)(H,36,38)(H4,30,31,33)/t21-,22+,23-,24-/m0/s1
InChIKeyKVWAWIFHIYEIIN-KIHHCIJBSA-N
XLogP1.20
TPSA210.00 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity903

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 51.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide?
The IUPAC name of (7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide (CID 167130740) is (7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide.
What is the SMILES notation for (7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide?
The canonical SMILES for (7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide is CC(C)CC[C@@H]1[C@H](CCCCOC2=CC=C(C[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC)C=C2)C(=O)NO.
What is the InChIKey of (7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide?
The InChIKey is KVWAWIFHIYEIIN-KIHHCIJBSA-N. The full InChI is InChI=1S/C29H47N7O6/c1-18(2)9-14-22-21(26(38)36-41)7-4-5-16-42-20-12-10-19(11-13-20)17-24(35-25(22)37)28(40)34-23(27(39)32-3)8-6-15-33-29(30)31/h10-13,18,21-24,41H,4-9,14-17H2,1-3H3,(H,32,39)(H,34,40)(H,35,37)(H,36,38)(H4,30,31,33)/t21-,22+,23-,24-/m0/s1.
What are the key properties of (7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide?
(7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide has a molecular weight of 589.70 g/mol, XLogP of 1.20, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide is sourced from PubChem (CID 167130740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).