[(2R)-2-[[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate

C30H50N4O8 — CID 118606115

IUPAC[(2R)-2-[[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate
SMILESCOC1C(OC(=O)N[C@@H](COC(=O)NCCCCCCNC(=O)CN)C(C)C)CC[C@]23OC2C2(OC2CC=C(C)C)C13
InChIInChI=1S/C30H50N4O8/c1-18(2)10-11-22-30(41-22)25-24(38-5)21(12-13-29(25)26(30)42-29)40-28(37)34-20(19(3)4)17-39-27(36)33-15-9-7-6-8-14-32-23(35)16-31/h10,19-22,24-26H,6-9,11-17,31H2,1-5H3,(H,32,35)(H,33,36)(H,34,37)/t20-,21?,22?,24?,25?,26?,29+,30?/m0/s1
InChIKeyKSKOJQFCXXEQRI-PTYRZFSWSA-N
MW594.75 g/mol
LogP2.54
Rot. Bonds16

About [(2R)-2-[[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate

[(2R)-2-[[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate (PubChem CID 118606115) has the molecular formula C30H50N4O8 and a molecular weight of 594.75 g/mol. Its IUPAC name is [(2R)-2-[[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate.

Molecular Properties

Compound Name[(2R)-2-[[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate
PubChem CID118606115
Molecular FormulaC30H50N4O8
Molecular Weight594.75 g/mol
Exact Mass594.36
IUPAC Name[(2R)-2-[[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate
SMILESCOC1C(OC(=O)N[C@@H](COC(=O)NCCCCCCNC(=O)CN)C(C)C)CC[C@]23OC2C2(OC2CC=C(C)C)C13
InChIInChI=1S/C30H50N4O8/c1-18(2)10-11-22-30(41-22)25-24(38-5)21(12-13-29(25)26(30)42-29)40-28(37)34-20(19(3)4)17-39-27(36)33-15-9-7-6-8-14-32-23(35)16-31/h10,19-22,24-26H,6-9,11-17,31H2,1-5H3,(H,32,35)(H,33,36)(H,34,37)/t20-,21?,22?,24?,25?,26?,29+,30?/m0/s1
InChIKeyKSKOJQFCXXEQRI-PTYRZFSWSA-N
XLogP2.54
TPSA166.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.75
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 [(2R)-2-[[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate?
The IUPAC name of [(2R)-2-[[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate (CID 118606115) is [(2R)-2-[[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate.
What is the SMILES notation for [(2R)-2-[[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate?
The canonical SMILES for [(2R)-2-[[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate is COC1C(OC(=O)N[C@@H](COC(=O)NCCCCCCNC(=O)CN)C(C)C)CC[C@]23OC2C2(OC2CC=C(C)C)C13.
What is the InChIKey of [(2R)-2-[[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate?
The InChIKey is KSKOJQFCXXEQRI-PTYRZFSWSA-N. The full InChI is InChI=1S/C30H50N4O8/c1-18(2)10-11-22-30(41-22)25-24(38-5)21(12-13-29(25)26(30)42-29)40-28(37)34-20(19(3)4)17-39-27(36)33-15-9-7-6-8-14-32-23(35)16-31/h10,19-22,24-26H,6-9,11-17,31H2,1-5H3,(H,32,35)(H,33,36)(H,34,37)/t20-,21?,22?,24?,25?,26?,29+,30?/m0/s1.
What are the key properties of [(2R)-2-[[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate?
[(2R)-2-[[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate has a molecular weight of 594.75 g/mol, XLogP of 2.54, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate is sourced from PubChem (CID 118606115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).