bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane

About bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane

bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane (PubChem CID 158665005) has the molecular formula C64H102N6O4 and a molecular weight of 1019.56 g/mol. Its IUPAC name is bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane.

Molecular Properties

Compound Name	bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane
PubChem CID	158665005
Molecular Formula	C64H102N6O4
Molecular Weight	1019.56 g/mol
Exact Mass	1018.80
IUPAC Name	bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane
SMILES	C.C.CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1.CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1
InChI	InChI=1S/2C31H47N3O2.2CH4/c21-26(2)12-14-31(25(35)36)15-13-29(6)19(20(31)17-26)8-9-22-28(5)16-18-23(33-34-24(18)32)27(3,4)21(28)10-11-30(22,29)7;;/h28,20-22H,9-17H2,1-7H3,(H,35,36)(H3,32,33,34);21H4/t220?,21?,22?,28-,29+,30+,31-;;/m00../s1
InChIKey	IDFWOYWDEFTLMZ-VDSIPRKGSA-N
XLogP	15.06
TPSA	184.00 Å²
H-Bond Donors	6
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.56
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane?

The IUPAC name of bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane (CID 158665005) is bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane.

What is the SMILES notation for bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane?

The canonical SMILES for bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane is C.C.CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1.CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1.

What is the InChIKey of bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane?

The InChIKey is IDFWOYWDEFTLMZ-VDSIPRKGSA-N. The full InChI is InChI=1S/2C31H47N3O2.2CH4/c2*1-26(2)12-14-31(25(35)36)15-13-29(6)19(20(31)17-26)8-9-22-28(5)16-18-23(33-34-24(18)32)27(3,4)21(28)10-11-30(22,29)7;;/h2*8,20-22H,9-17H2,1-7H3,(H,35,36)(H3,32,33,34);2*1H4/t2*20?,21?,22?,28-,29+,30+,31-;;/m00../s1.

What are the key properties of bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane?

bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane has a molecular weight of 1019.56 g/mol, XLogP of 15.06, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane is sourced from PubChem (CID 158665005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).