[(3R)-4-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[3-[(2-aminoacetyl)amino]propyl]carbamate

C22H39N3O6 — CID 146266200

IUPAC[(3R)-4-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[3-[(2-aminoacetyl)amino]propyl]carbamate
SMILESCOC1C(OC(=O)NCCCNC(=O)CN)CC[C@]2(CO2)C1C(C)[C@H](O)CC=C(C)C
InChIInChI=1S/C22H39N3O6/c1-14(2)6-7-16(26)15(3)19-20(29-4)17(8-9-22(19)13-30-22)31-21(28)25-11-5-10-24-18(27)12-23/h6,15-17,19-20,26H,5,7-13,23H2,1-4H3,(H,24,27)(H,25,28)/t15?,16-,17?,19?,20?,22+/m1/s1
InChIKeyDUTJENFHOWLRET-VYOQCNJUSA-N
MW441.57 g/mol
LogP1.09
Rot. Bonds11

About [(3R)-4-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[3-[(2-aminoacetyl)amino]propyl]carbamate

[(3R)-4-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[3-[(2-aminoacetyl)amino]propyl]carbamate (PubChem CID 146266200) has the molecular formula C22H39N3O6 and a molecular weight of 441.57 g/mol. Its IUPAC name is [(3R)-4-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[3-[(2-aminoacetyl)amino]propyl]carbamate.

Molecular Properties

Compound Name[(3R)-4-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[3-[(2-aminoacetyl)amino]propyl]carbamate
PubChem CID146266200
Molecular FormulaC22H39N3O6
Molecular Weight441.57 g/mol
Exact Mass441.28
IUPAC Name[(3R)-4-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[3-[(2-aminoacetyl)amino]propyl]carbamate
SMILESCOC1C(OC(=O)NCCCNC(=O)CN)CC[C@]2(CO2)C1C(C)[C@H](O)CC=C(C)C
InChIInChI=1S/C22H39N3O6/c1-14(2)6-7-16(26)15(3)19-20(29-4)17(8-9-22(19)13-30-22)31-21(28)25-11-5-10-24-18(27)12-23/h6,15-17,19-20,26H,5,7-13,23H2,1-4H3,(H,24,27)(H,25,28)/t15?,16-,17?,19?,20?,22+/m1/s1
InChIKeyDUTJENFHOWLRET-VYOQCNJUSA-N
XLogP1.09
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[3-[(2-aminoacetyl)amino]propyl]carbamate?
The IUPAC name of [(3R)-4-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[3-[(2-aminoacetyl)amino]propyl]carbamate (CID 146266200) is [(3R)-4-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[3-[(2-aminoacetyl)amino]propyl]carbamate.
What is the SMILES notation for [(3R)-4-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[3-[(2-aminoacetyl)amino]propyl]carbamate?
The canonical SMILES for [(3R)-4-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[3-[(2-aminoacetyl)amino]propyl]carbamate is COC1C(OC(=O)NCCCNC(=O)CN)CC[C@]2(CO2)C1C(C)[C@H](O)CC=C(C)C.
What is the InChIKey of [(3R)-4-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[3-[(2-aminoacetyl)amino]propyl]carbamate?
The InChIKey is DUTJENFHOWLRET-VYOQCNJUSA-N. The full InChI is InChI=1S/C22H39N3O6/c1-14(2)6-7-16(26)15(3)19-20(29-4)17(8-9-22(19)13-30-22)31-21(28)25-11-5-10-24-18(27)12-23/h6,15-17,19-20,26H,5,7-13,23H2,1-4H3,(H,24,27)(H,25,28)/t15?,16-,17?,19?,20?,22+/m1/s1.
What are the key properties of [(3R)-4-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[3-[(2-aminoacetyl)amino]propyl]carbamate?
[(3R)-4-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[3-[(2-aminoacetyl)amino]propyl]carbamate has a molecular weight of 441.57 g/mol, XLogP of 1.09, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[3-[(2-aminoacetyl)amino]propyl]carbamate is sourced from PubChem (CID 146266200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).