(4R)-4-[(1R,2S,5R,6R,9S,10S)-1,5,14,14,17-pentamethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-12,15,17,19-tetraen-6-yl]pentanoic acid

C29H42N2O2 — CID 71457703

IUPAC(4R)-4-[(1R,2S,5R,6R,9S,10S)-1,5,14,14,17-pentamethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-12,15,17,19-tetraen-6-yl]pentanoic acid
SMILESCc1ncc2c(n1)C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIInChI=1S/C29H42N2O2/c1-17(7-12-25(32)33)21-9-10-22-20-8-11-24-27(3,4)26-19(16-30-18(2)31-26)15-29(24,6)23(20)13-14-28(21,22)5/h11,16-17,20-23H,7-10,12-15H2,1-6H3,(H,32,33)/t17-,20+,21-,22+,23+,28-,29-/m1/s1
InChIKeyRZYKYTXZEFMVOT-BPJZVGOOSA-N
MW450.67 g/mol
LogP6.51
Rot. Bonds4

About (4R)-4-[(1R,2S,5R,6R,9S,10S)-1,5,14,14,17-pentamethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-12,15,17,19-tetraen-6-yl]pentanoic acid

(4R)-4-[(1R,2S,5R,6R,9S,10S)-1,5,14,14,17-pentamethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-12,15,17,19-tetraen-6-yl]pentanoic acid (PubChem CID 71457703) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is (4R)-4-[(1R,2S,5R,6R,9S,10S)-1,5,14,14,17-pentamethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-12,15,17,19-tetraen-6-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(1R,2S,5R,6R,9S,10S)-1,5,14,14,17-pentamethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-12,15,17,19-tetraen-6-yl]pentanoic acid
PubChem CID71457703
Molecular FormulaC29H42N2O2
Molecular Weight450.67 g/mol
Exact Mass450.32
IUPAC Name(4R)-4-[(1R,2S,5R,6R,9S,10S)-1,5,14,14,17-pentamethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-12,15,17,19-tetraen-6-yl]pentanoic acid
SMILESCc1ncc2c(n1)C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIInChI=1S/C29H42N2O2/c1-17(7-12-25(32)33)21-9-10-22-20-8-11-24-27(3,4)26-19(16-30-18(2)31-26)15-29(24,6)23(20)13-14-28(21,22)5/h11,16-17,20-23H,7-10,12-15H2,1-6H3,(H,32,33)/t17-,20+,21-,22+,23+,28-,29-/m1/s1
InChIKeyRZYKYTXZEFMVOT-BPJZVGOOSA-N
XLogP6.51
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-[(1R,2S,5R,6R,9S,10S)-1,5,14,14,17-pentamethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-12,15,17,19-tetraen-6-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R,2S,5R,6R,9S,10S)-1,5,14,14,17-pentamethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-12,15,17,19-tetraen-6-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(1R,2S,5R,6R,9S,10S)-1,5,14,14,17-pentamethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-12,15,17,19-tetraen-6-yl]pentanoic acid (CID 71457703) is (4R)-4-[(1R,2S,5R,6R,9S,10S)-1,5,14,14,17-pentamethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-12,15,17,19-tetraen-6-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(1R,2S,5R,6R,9S,10S)-1,5,14,14,17-pentamethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-12,15,17,19-tetraen-6-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(1R,2S,5R,6R,9S,10S)-1,5,14,14,17-pentamethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-12,15,17,19-tetraen-6-yl]pentanoic acid is Cc1ncc2c(n1)C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2.
What is the InChIKey of (4R)-4-[(1R,2S,5R,6R,9S,10S)-1,5,14,14,17-pentamethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-12,15,17,19-tetraen-6-yl]pentanoic acid?
The InChIKey is RZYKYTXZEFMVOT-BPJZVGOOSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-17(7-12-25(32)33)21-9-10-22-20-8-11-24-27(3,4)26-19(16-30-18(2)31-26)15-29(24,6)23(20)13-14-28(21,22)5/h11,16-17,20-23H,7-10,12-15H2,1-6H3,(H,32,33)/t17-,20+,21-,22+,23+,28-,29-/m1/s1.
What are the key properties of (4R)-4-[(1R,2S,5R,6R,9S,10S)-1,5,14,14,17-pentamethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-12,15,17,19-tetraen-6-yl]pentanoic acid?
(4R)-4-[(1R,2S,5R,6R,9S,10S)-1,5,14,14,17-pentamethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-12,15,17,19-tetraen-6-yl]pentanoic acid has a molecular weight of 450.67 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R,2S,5R,6R,9S,10S)-1,5,14,14,17-pentamethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-12,15,17,19-tetraen-6-yl]pentanoic acid is sourced from PubChem (CID 71457703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).