methyl (2S)-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]-4-methylpentanoate

C43H62N2O3 — CID 42643443

IUPACmethyl (2S)-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]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=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/C43H62N2O3/c1-26(2)23-32(36(46)48-10)45-37(47)43-21-19-38(3,4)25-30(43)29-15-16-34-40(7)24-28-27-13-11-12-14-31(27)44-35(28)39(5,6)33(40)17-18-42(34,9)41(29,8)20-22-43/h11-15,26,30,32-34,44H,16-25H2,1-10H3,(H,45,47)/t30-,32-,33-,34+,40-,41+,42+,43-/m0/s1
InChIKeyCHJJMJJHRRFKSS-YWULQJBRSA-N
MW654.98 g/mol
LogP9.69
Rot. Bonds5

About methyl (2S)-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]-4-methylpentanoate

methyl (2S)-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]-4-methylpentanoate (PubChem CID 42643443) has the molecular formula C43H62N2O3 and a molecular weight of 654.98 g/mol. Its IUPAC name is methyl (2S)-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]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-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]-4-methylpentanoate
PubChem CID42643443
Molecular FormulaC43H62N2O3
Molecular Weight654.98 g/mol
Exact Mass654.48
IUPAC Namemethyl (2S)-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]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=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/C43H62N2O3/c1-26(2)23-32(36(46)48-10)45-37(47)43-21-19-38(3,4)25-30(43)29-15-16-34-40(7)24-28-27-13-11-12-14-31(27)44-35(28)39(5,6)33(40)17-18-42(34,9)41(29,8)20-22-43/h11-15,26,30,32-34,44H,16-25H2,1-10H3,(H,45,47)/t30-,32-,33-,34+,40-,41+,42+,43-/m0/s1
InChIKeyCHJJMJJHRRFKSS-YWULQJBRSA-N
XLogP9.69
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.98
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-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]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-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]-4-methylpentanoate?
The IUPAC name of methyl (2S)-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]-4-methylpentanoate (CID 42643443) is methyl (2S)-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]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-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]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-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]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=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 (2S)-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]-4-methylpentanoate?
The InChIKey is CHJJMJJHRRFKSS-YWULQJBRSA-N. The full InChI is InChI=1S/C43H62N2O3/c1-26(2)23-32(36(46)48-10)45-37(47)43-21-19-38(3,4)25-30(43)29-15-16-34-40(7)24-28-27-13-11-12-14-31(27)44-35(28)39(5,6)33(40)17-18-42(34,9)41(29,8)20-22-43/h11-15,26,30,32-34,44H,16-25H2,1-10H3,(H,45,47)/t30-,32-,33-,34+,40-,41+,42+,43-/m0/s1.
What are the key properties of methyl (2S)-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]-4-methylpentanoate?
methyl (2S)-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]-4-methylpentanoate has a molecular weight of 654.98 g/mol, XLogP of 9.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-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]-4-methylpentanoate is sourced from PubChem (CID 42643443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).