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]-3-phenylpropanoate

C46H60N2O3 — CID 42643444

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]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)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/C46H60N2O3/c1-41(2)22-24-46(40(50)48-35(39(49)51-8)26-29-14-10-9-11-15-29)25-23-44(6)32(33(46)28-41)18-19-37-43(5)27-31-30-16-12-13-17-34(30)47-38(31)42(3,4)36(43)20-21-45(37,44)7/h9-18,33,35-37,47H,19-28H2,1-8H3,(H,48,50)/t33-,35-,36-,37+,43-,44+,45+,46-/m0/s1
InChIKeyICPOLLJOLXNQKR-SGPGXYRWSA-N
MW689.00 g/mol
LogP9.88
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]-3-phenylpropanoate

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]-3-phenylpropanoate (PubChem CID 42643444) has the molecular formula C46H60N2O3 and a molecular weight of 689.00 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]-3-phenylpropanoate.

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]-3-phenylpropanoate
PubChem CID42643444
Molecular FormulaC46H60N2O3
Molecular Weight689.00 g/mol
Exact Mass688.46
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]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)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/C46H60N2O3/c1-41(2)22-24-46(40(50)48-35(39(49)51-8)26-29-14-10-9-11-15-29)25-23-44(6)32(33(46)28-41)18-19-37-43(5)27-31-30-16-12-13-17-34(30)47-38(31)42(3,4)36(43)20-21-45(37,44)7/h9-18,33,35-37,47H,19-28H2,1-8H3,(H,48,50)/t33-,35-,36-,37+,43-,44+,45+,46-/m0/s1
InChIKeyICPOLLJOLXNQKR-SGPGXYRWSA-N
XLogP9.88
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.00
LogP ≤ 59.88
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]-3-phenylpropanoate 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]-3-phenylpropanoate?
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]-3-phenylpropanoate (CID 42643444) 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]-3-phenylpropanoate.
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]-3-phenylpropanoate?
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]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)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]-3-phenylpropanoate?
The InChIKey is ICPOLLJOLXNQKR-SGPGXYRWSA-N. The full InChI is InChI=1S/C46H60N2O3/c1-41(2)22-24-46(40(50)48-35(39(49)51-8)26-29-14-10-9-11-15-29)25-23-44(6)32(33(46)28-41)18-19-37-43(5)27-31-30-16-12-13-17-34(30)47-38(31)42(3,4)36(43)20-21-45(37,44)7/h9-18,33,35-37,47H,19-28H2,1-8H3,(H,48,50)/t33-,35-,36-,37+,43-,44+,45+,46-/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]-3-phenylpropanoate?
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]-3-phenylpropanoate has a molecular weight of 689.00 g/mol, XLogP of 9.88, 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]-3-phenylpropanoate is sourced from PubChem (CID 42643444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).