N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide

C34H43F2N5O5 — CID 167560616

IUPACN-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide
SMILESCCC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(NC(=O)C5CCCCC5(F)F)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C34H43F2N5O5/c1-3-26(43)25-16-33-17-27(33)41(25)29(45)18-40-31-21(10-6-4-5-7-12-28(44)37-19-33)14-22(15-23(31)30(39-40)20(2)42)38-32(46)24-11-8-9-13-34(24,35)36/h14-15,24-25,27H,3-13,16-19H2,1-2H3,(H,37,44)(H,38,46)/t24?,25-,27+,33-/m0/s1
InChIKeyQTMXDACGUACNEP-GCDMVNFBSA-N
MW639.74 g/mol
LogP4.96
Rot. Bonds5

About N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide

N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide (PubChem CID 167560616) has the molecular formula C34H43F2N5O5 and a molecular weight of 639.74 g/mol. Its IUPAC name is N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide
PubChem CID167560616
Molecular FormulaC34H43F2N5O5
Molecular Weight639.74 g/mol
Exact Mass639.32
IUPAC NameN-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide
SMILESCCC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(NC(=O)C5CCCCC5(F)F)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C34H43F2N5O5/c1-3-26(43)25-16-33-17-27(33)41(25)29(45)18-40-31-21(10-6-4-5-7-12-28(44)37-19-33)14-22(15-23(31)30(39-40)20(2)42)38-32(46)24-11-8-9-13-34(24,35)36/h14-15,24-25,27H,3-13,16-19H2,1-2H3,(H,37,44)(H,38,46)/t24?,25-,27+,33-/m0/s1
InChIKeyQTMXDACGUACNEP-GCDMVNFBSA-N
XLogP4.96
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.74
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide (CID 167560616) is N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide is CCC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(NC(=O)C5CCCCC5(F)F)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.
What is the InChIKey of N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide?
The InChIKey is QTMXDACGUACNEP-GCDMVNFBSA-N. The full InChI is InChI=1S/C34H43F2N5O5/c1-3-26(43)25-16-33-17-27(33)41(25)29(45)18-40-31-21(10-6-4-5-7-12-28(44)37-19-33)14-22(15-23(31)30(39-40)20(2)42)38-32(46)24-11-8-9-13-34(24,35)36/h14-15,24-25,27H,3-13,16-19H2,1-2H3,(H,37,44)(H,38,46)/t24?,25-,27+,33-/m0/s1.
What are the key properties of N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide?
N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide has a molecular weight of 639.74 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 167560616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).