N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-3-methylbutanamide

C41H56N6O5 — CID 170076566

IUPACN-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-3-methylbutanamide
SMILESCCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)C1=CCCN(C1)C[C@H](NC(=O)CC(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIInChI=1S/C41H56N6O5/c1-8-46-35-16-15-28-21-31(35)32(38(46)30-13-9-17-42-37(30)27(4)51-7)22-41(5,6)25-52-40(50)33-14-11-19-47(44-33)39(49)34(43-36(48)20-26(2)3)24-45-18-10-12-29(28)23-45/h9,12-13,15-17,21,26-27,33-34,44H,8,10-11,14,18-20,22-25H2,1-7H3,(H,43,48)/t27-,33-,34-/m0/s1
InChIKeyYMGHDNIUIYCRPO-HPFIMXAPSA-N
MW712.94 g/mol
LogP5.67
Rot. Bonds7

About N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-3-methylbutanamide

N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-3-methylbutanamide (PubChem CID 170076566) has the molecular formula C41H56N6O5 and a molecular weight of 712.94 g/mol. Its IUPAC name is N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-3-methylbutanamide
PubChem CID170076566
Molecular FormulaC41H56N6O5
Molecular Weight712.94 g/mol
Exact Mass712.43
IUPAC NameN-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-3-methylbutanamide
SMILESCCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)C1=CCCN(C1)C[C@H](NC(=O)CC(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIInChI=1S/C41H56N6O5/c1-8-46-35-16-15-28-21-31(35)32(38(46)30-13-9-17-42-37(30)27(4)51-7)22-41(5,6)25-52-40(50)33-14-11-19-47(44-33)39(49)34(43-36(48)20-26(2)3)24-45-18-10-12-29(28)23-45/h9,12-13,15-17,21,26-27,33-34,44H,8,10-11,14,18-20,22-25H2,1-7H3,(H,43,48)/t27-,33-,34-/m0/s1
InChIKeyYMGHDNIUIYCRPO-HPFIMXAPSA-N
XLogP5.67
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.94
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-3-methylbutanamide?
The IUPAC name of N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-3-methylbutanamide (CID 170076566) is N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-3-methylbutanamide?
The canonical SMILES for N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-3-methylbutanamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)C1=CCCN(C1)C[C@H](NC(=O)CC(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.
What is the InChIKey of N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-3-methylbutanamide?
The InChIKey is YMGHDNIUIYCRPO-HPFIMXAPSA-N. The full InChI is InChI=1S/C41H56N6O5/c1-8-46-35-16-15-28-21-31(35)32(38(46)30-13-9-17-42-37(30)27(4)51-7)22-41(5,6)25-52-40(50)33-14-11-19-47(44-33)39(49)34(43-36(48)20-26(2)3)24-45-18-10-12-29(28)23-45/h9,12-13,15-17,21,26-27,33-34,44H,8,10-11,14,18-20,22-25H2,1-7H3,(H,43,48)/t27-,33-,34-/m0/s1.
What are the key properties of N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-3-methylbutanamide?
N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-3-methylbutanamide has a molecular weight of 712.94 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-3-methylbutanamide is sourced from PubChem (CID 170076566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).