1-[(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-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone

About 1-[(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-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone

1-[(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-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone (PubChem CID 157272759) has the molecular formula C36H53N5O and a molecular weight of 571.85 g/mol. Its IUPAC name is 1-[(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-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name	1-[(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-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone
PubChem CID	157272759
Molecular Formula	C36H53N5O
Molecular Weight	571.85 g/mol
Exact Mass	571.43
IUPAC Name	1-[(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-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone
SMILES	CC1(C)CC[C@]2(C(=O)CC3=CC(N)=NC3)CC[C@]3(C)C(=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1
InChI	InChI=1S/C36H53N5O/c1-31(2)12-14-36(27(42)16-21-17-28(37)39-20-21)15-13-34(6)23(24(36)19-31)8-9-26-33(5)18-22-29(40-41-30(22)38)32(3,4)25(33)10-11-35(26,34)7/h8,17,24-26H,9-16,18-20H2,1-7H3,(H2,37,39)(H3,38,40,41)/t24?,25?,26?,33-,34+,35+,36-/m0/s1
InChIKey	AABVUQUGMREGTD-VUGPVUTHSA-N
XLogP	7.06
TPSA	110.15 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.85
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(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-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone?

The IUPAC name of 1-[(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-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone (CID 157272759) is 1-[(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-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone.

What is the SMILES notation for 1-[(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-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone?

The canonical SMILES for 1-[(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-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone is CC1(C)CC[C@]2(C(=O)CC3=CC(N)=NC3)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 1-[(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-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone?

The InChIKey is AABVUQUGMREGTD-VUGPVUTHSA-N. The full InChI is InChI=1S/C36H53N5O/c1-31(2)12-14-36(27(42)16-21-17-28(37)39-20-21)15-13-34(6)23(24(36)19-31)8-9-26-33(5)18-22-29(40-41-30(22)38)32(3,4)25(33)10-11-35(26,34)7/h8,17,24-26H,9-16,18-20H2,1-7H3,(H2,37,39)(H3,38,40,41)/t24?,25?,26?,33-,34+,35+,36-/m0/s1.

What are the key properties of 1-[(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-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone?

1-[(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-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone has a molecular weight of 571.85 g/mol, XLogP of 7.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 157272759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).