methyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate

C39H44N2O2 — CID 118717176

IUPACmethyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@H]21)[C@@H]1c2[nH]c3ccccc3c2-c2c([nH]c3ccccc23)[C@@H]14
InChIInChI=1S/C39H44N2O2/c1-21(2)25-20-39-18-15-28-37(3,16-10-17-38(28,4)36(42)43-5)29(39)19-24(25)32-33(39)35-31(23-12-7-9-14-27(23)41-35)30-22-11-6-8-13-26(22)40-34(30)32/h6-9,11-14,20-21,24,28-29,32-33,40-41H,10,15-19H2,1-5H3/t24-,28+,29+,32+,33-,37-,38+,39-/m0/s1
InChIKeyQINXTDANKDJCTK-RRJKIXSESA-N
MW572.79 g/mol
LogP9.49
Rot. Bonds2

About methyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate

methyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate (PubChem CID 118717176) has the molecular formula C39H44N2O2 and a molecular weight of 572.79 g/mol. Its IUPAC name is methyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate
PubChem CID118717176
Molecular FormulaC39H44N2O2
Molecular Weight572.79 g/mol
Exact Mass572.34
IUPAC Namemethyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@H]21)[C@@H]1c2[nH]c3ccccc3c2-c2c([nH]c3ccccc23)[C@@H]14
InChIInChI=1S/C39H44N2O2/c1-21(2)25-20-39-18-15-28-37(3,16-10-17-38(28,4)36(42)43-5)29(39)19-24(25)32-33(39)35-31(23-12-7-9-14-27(23)41-35)30-22-11-6-8-13-26(22)40-34(30)32/h6-9,11-14,20-21,24,28-29,32-33,40-41H,10,15-19H2,1-5H3/t24-,28+,29+,32+,33-,37-,38+,39-/m0/s1
InChIKeyQINXTDANKDJCTK-RRJKIXSESA-N
XLogP9.49
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate with MolForge

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Related Compounds

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methyl (1R,12S,13R,17S)-12,13,17-trimethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2(10),4,6,8,16(20)-pentaene-17-carboxylate
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(1R,2R,14R,17R,18S,21S,26S)-N,2,13,13,17,18,24,24-octamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxamide
CID 118710250
(1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid
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(16R,17S,18S,21S)-6-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid
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Xiamycin dimer
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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
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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate?
The IUPAC name of methyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate (CID 118717176) is methyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate.
What is the SMILES notation for methyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate?
The canonical SMILES for methyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@H]21)[C@@H]1c2[nH]c3ccccc3c2-c2c([nH]c3ccccc23)[C@@H]14.
What is the InChIKey of methyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate?
The InChIKey is QINXTDANKDJCTK-RRJKIXSESA-N. The full InChI is InChI=1S/C39H44N2O2/c1-21(2)25-20-39-18-15-28-37(3,16-10-17-38(28,4)36(42)43-5)29(39)19-24(25)32-33(39)35-31(23-12-7-9-14-27(23)41-35)30-22-11-6-8-13-26(22)40-34(30)32/h6-9,11-14,20-21,24,28-29,32-33,40-41H,10,15-19H2,1-5H3/t24-,28+,29+,32+,33-,37-,38+,39-/m0/s1.
What are the key properties of methyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate?
methyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate has a molecular weight of 572.79 g/mol, XLogP of 9.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate is sourced from PubChem (CID 118717176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).