(3E,5S,8R,10R)-10-hydroxy-8-[(3S,4R)-4-hydroxy-2-oxo-3-(propan-2-ylamino)pentyl]-2,5-dimethyl-1,6-diazacyclododec-3-en-7-one

C20H37N3O4 — CID 159831774

IUPAC(3E,5S,8R,10R)-10-hydroxy-8-[(3S,4R)-4-hydroxy-2-oxo-3-(propan-2-ylamino)pentyl]-2,5-dimethyl-1,6-diazacyclododec-3-en-7-one
SMILESCC(C)N[C@H](C(=O)C[C@H]1C[C@@H](O)CCNC(C)/C=C/[C@H](C)NC1=O)[C@@H](C)O
InChIInChI=1S/C20H37N3O4/c1-12(2)22-19(15(5)24)18(26)11-16-10-17(25)8-9-21-13(3)6-7-14(4)23-20(16)27/h6-7,12-17,19,21-22,24-25H,8-11H2,1-5H3,(H,23,27)/b7-6+/t13?,14-,15+,16+,17-,19-/m0/s1
InChIKeyVSIMVUDSEGAOPV-GADSTSKZSA-N
MW383.53 g/mol
LogP0.50
Rot. Bonds6

About (3E,5S,8R,10R)-10-hydroxy-8-[(3S,4R)-4-hydroxy-2-oxo-3-(propan-2-ylamino)pentyl]-2,5-dimethyl-1,6-diazacyclododec-3-en-7-one

(3E,5S,8R,10R)-10-hydroxy-8-[(3S,4R)-4-hydroxy-2-oxo-3-(propan-2-ylamino)pentyl]-2,5-dimethyl-1,6-diazacyclododec-3-en-7-one (PubChem CID 159831774) has the molecular formula C20H37N3O4 and a molecular weight of 383.53 g/mol. Its IUPAC name is (3E,5S,8R,10R)-10-hydroxy-8-[(3S,4R)-4-hydroxy-2-oxo-3-(propan-2-ylamino)pentyl]-2,5-dimethyl-1,6-diazacyclododec-3-en-7-one.

Molecular Properties

Compound Name(3E,5S,8R,10R)-10-hydroxy-8-[(3S,4R)-4-hydroxy-2-oxo-3-(propan-2-ylamino)pentyl]-2,5-dimethyl-1,6-diazacyclododec-3-en-7-one
PubChem CID159831774
Molecular FormulaC20H37N3O4
Molecular Weight383.53 g/mol
Exact Mass383.28
IUPAC Name(3E,5S,8R,10R)-10-hydroxy-8-[(3S,4R)-4-hydroxy-2-oxo-3-(propan-2-ylamino)pentyl]-2,5-dimethyl-1,6-diazacyclododec-3-en-7-one
SMILESCC(C)N[C@H](C(=O)C[C@H]1C[C@@H](O)CCNC(C)/C=C/[C@H](C)NC1=O)[C@@H](C)O
InChIInChI=1S/C20H37N3O4/c1-12(2)22-19(15(5)24)18(26)11-16-10-17(25)8-9-21-13(3)6-7-14(4)23-20(16)27/h6-7,12-17,19,21-22,24-25H,8-11H2,1-5H3,(H,23,27)/b7-6+/t13?,14-,15+,16+,17-,19-/m0/s1
InChIKeyVSIMVUDSEGAOPV-GADSTSKZSA-N
XLogP0.50
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3E,5S,8R,10R)-10-hydroxy-8-[(3S,4R)-4-hydroxy-2-oxo-3-(propan-2-ylamino)pentyl]-2,5-dimethyl-1,6-diazacyclododec-3-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5S,8R,10R)-10-hydroxy-8-[(3S,4R)-4-hydroxy-2-oxo-3-(propan-2-ylamino)pentyl]-2,5-dimethyl-1,6-diazacyclododec-3-en-7-one?
The IUPAC name of (3E,5S,8R,10R)-10-hydroxy-8-[(3S,4R)-4-hydroxy-2-oxo-3-(propan-2-ylamino)pentyl]-2,5-dimethyl-1,6-diazacyclododec-3-en-7-one (CID 159831774) is (3E,5S,8R,10R)-10-hydroxy-8-[(3S,4R)-4-hydroxy-2-oxo-3-(propan-2-ylamino)pentyl]-2,5-dimethyl-1,6-diazacyclododec-3-en-7-one.
What is the SMILES notation for (3E,5S,8R,10R)-10-hydroxy-8-[(3S,4R)-4-hydroxy-2-oxo-3-(propan-2-ylamino)pentyl]-2,5-dimethyl-1,6-diazacyclododec-3-en-7-one?
The canonical SMILES for (3E,5S,8R,10R)-10-hydroxy-8-[(3S,4R)-4-hydroxy-2-oxo-3-(propan-2-ylamino)pentyl]-2,5-dimethyl-1,6-diazacyclododec-3-en-7-one is CC(C)N[C@H](C(=O)C[C@H]1C[C@@H](O)CCNC(C)/C=C/[C@H](C)NC1=O)[C@@H](C)O.
What is the InChIKey of (3E,5S,8R,10R)-10-hydroxy-8-[(3S,4R)-4-hydroxy-2-oxo-3-(propan-2-ylamino)pentyl]-2,5-dimethyl-1,6-diazacyclododec-3-en-7-one?
The InChIKey is VSIMVUDSEGAOPV-GADSTSKZSA-N. The full InChI is InChI=1S/C20H37N3O4/c1-12(2)22-19(15(5)24)18(26)11-16-10-17(25)8-9-21-13(3)6-7-14(4)23-20(16)27/h6-7,12-17,19,21-22,24-25H,8-11H2,1-5H3,(H,23,27)/b7-6+/t13?,14-,15+,16+,17-,19-/m0/s1.
What are the key properties of (3E,5S,8R,10R)-10-hydroxy-8-[(3S,4R)-4-hydroxy-2-oxo-3-(propan-2-ylamino)pentyl]-2,5-dimethyl-1,6-diazacyclododec-3-en-7-one?
(3E,5S,8R,10R)-10-hydroxy-8-[(3S,4R)-4-hydroxy-2-oxo-3-(propan-2-ylamino)pentyl]-2,5-dimethyl-1,6-diazacyclododec-3-en-7-one has a molecular weight of 383.53 g/mol, XLogP of 0.50, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,8R,10R)-10-hydroxy-8-[(3S,4R)-4-hydroxy-2-oxo-3-(propan-2-ylamino)pentyl]-2,5-dimethyl-1,6-diazacyclododec-3-en-7-one is sourced from PubChem (CID 159831774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).