methyl 2-[[(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carbonyl]amino]acetate

C39H54N2O3 — CID 42643442

IUPACmethyl 2-[[(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5c([nH]c6ccccc56)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C39H54N2O3/c1-34(2)17-19-39(33(43)40-23-31(42)44-8)20-18-37(6)26(27(39)22-34)13-14-30-36(5)21-25-24-11-9-10-12-28(24)41-32(25)35(3,4)29(36)15-16-38(30,37)7/h9-13,27,29-30,41H,14-23H2,1-8H3,(H,40,43)/t27-,29-,30+,36-,37+,38+,39-/m0/s1
InChIKeyGXWXTHZVLLZGRO-HDTIJINKSA-N
MW598.87 g/mol
LogP8.27
Rot. Bonds3

About methyl 2-[[(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carbonyl]amino]acetate

methyl 2-[[(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carbonyl]amino]acetate (PubChem CID 42643442) has the molecular formula C39H54N2O3 and a molecular weight of 598.87 g/mol. Its IUPAC name is methyl 2-[[(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carbonyl]amino]acetate
PubChem CID42643442
Molecular FormulaC39H54N2O3
Molecular Weight598.87 g/mol
Exact Mass598.41
IUPAC Namemethyl 2-[[(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5c([nH]c6ccccc56)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C39H54N2O3/c1-34(2)17-19-39(33(43)40-23-31(42)44-8)20-18-37(6)26(27(39)22-34)13-14-30-36(5)21-25-24-11-9-10-12-28(24)41-32(25)35(3,4)29(36)15-16-38(30,37)7/h9-13,27,29-30,41H,14-23H2,1-8H3,(H,40,43)/t27-,29-,30+,36-,37+,38+,39-/m0/s1
InChIKeyGXWXTHZVLLZGRO-HDTIJINKSA-N
XLogP8.27
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[[(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carbonyl]amino]acetate (CID 42643442) is methyl 2-[[(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carbonyl]amino]acetate is COC(=O)CNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5c([nH]c6ccccc56)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl 2-[[(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carbonyl]amino]acetate?
The InChIKey is GXWXTHZVLLZGRO-HDTIJINKSA-N. The full InChI is InChI=1S/C39H54N2O3/c1-34(2)17-19-39(33(43)40-23-31(42)44-8)20-18-37(6)26(27(39)22-34)13-14-30-36(5)21-25-24-11-9-10-12-28(24)41-32(25)35(3,4)29(36)15-16-38(30,37)7/h9-13,27,29-30,41H,14-23H2,1-8H3,(H,40,43)/t27-,29-,30+,36-,37+,38+,39-/m0/s1.
What are the key properties of methyl 2-[[(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carbonyl]amino]acetate?
methyl 2-[[(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carbonyl]amino]acetate has a molecular weight of 598.87 g/mol, XLogP of 8.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carbonyl]amino]acetate is sourced from PubChem (CID 42643442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).