(15S,16R)-16-[(4,4-difluorocyclohexyl)amino]-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione

C30H49F2N5O6 — CID 146116439

IUPAC(15S,16R)-16-[(4,4-difluorocyclohexyl)amino]-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione
SMILESCC(C)(C)CC(=O)N1CCC(N2CC(=O)N3CC[C@@H](NC4CCC(F)(F)CC4)[C@H]3C(=O)NCCOCCOCC2=O)CC1
InChIInChI=1S/C30H49F2N5O6/c1-29(2,3)18-24(38)35-12-6-22(7-13-35)37-19-25(39)36-14-8-23(34-21-4-9-30(31,32)10-5-21)27(36)28(41)33-11-15-42-16-17-43-20-26(37)40/h21-23,27,34H,4-20H2,1-3H3,(H,33,41)/t23-,27+/m1/s1
InChIKeyNTWJVYYULSKAMB-KCWPFWIISA-N
MW613.75 g/mol
LogP1.54
Rot. Bonds4

About (15S,16R)-16-[(4,4-difluorocyclohexyl)amino]-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione

(15S,16R)-16-[(4,4-difluorocyclohexyl)amino]-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione (PubChem CID 146116439) has the molecular formula C30H49F2N5O6 and a molecular weight of 613.75 g/mol. Its IUPAC name is (15S,16R)-16-[(4,4-difluorocyclohexyl)amino]-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione.

Molecular Properties

Compound Name(15S,16R)-16-[(4,4-difluorocyclohexyl)amino]-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione
PubChem CID146116439
Molecular FormulaC30H49F2N5O6
Molecular Weight613.75 g/mol
Exact Mass613.37
IUPAC Name(15S,16R)-16-[(4,4-difluorocyclohexyl)amino]-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione
SMILESCC(C)(C)CC(=O)N1CCC(N2CC(=O)N3CC[C@@H](NC4CCC(F)(F)CC4)[C@H]3C(=O)NCCOCCOCC2=O)CC1
InChIInChI=1S/C30H49F2N5O6/c1-29(2,3)18-24(38)35-12-6-22(7-13-35)37-19-25(39)36-14-8-23(34-21-4-9-30(31,32)10-5-21)27(36)28(41)33-11-15-42-16-17-43-20-26(37)40/h21-23,27,34H,4-20H2,1-3H3,(H,33,41)/t23-,27+/m1/s1
InChIKeyNTWJVYYULSKAMB-KCWPFWIISA-N
XLogP1.54
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.75
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (15S,16R)-16-[(4,4-difluorocyclohexyl)amino]-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,16R)-16-[(4,4-difluorocyclohexyl)amino]-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione?
The IUPAC name of (15S,16R)-16-[(4,4-difluorocyclohexyl)amino]-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione (CID 146116439) is (15S,16R)-16-[(4,4-difluorocyclohexyl)amino]-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione.
What is the SMILES notation for (15S,16R)-16-[(4,4-difluorocyclohexyl)amino]-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione?
The canonical SMILES for (15S,16R)-16-[(4,4-difluorocyclohexyl)amino]-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione is CC(C)(C)CC(=O)N1CCC(N2CC(=O)N3CC[C@@H](NC4CCC(F)(F)CC4)[C@H]3C(=O)NCCOCCOCC2=O)CC1.
What is the InChIKey of (15S,16R)-16-[(4,4-difluorocyclohexyl)amino]-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione?
The InChIKey is NTWJVYYULSKAMB-KCWPFWIISA-N. The full InChI is InChI=1S/C30H49F2N5O6/c1-29(2,3)18-24(38)35-12-6-22(7-13-35)37-19-25(39)36-14-8-23(34-21-4-9-30(31,32)10-5-21)27(36)28(41)33-11-15-42-16-17-43-20-26(37)40/h21-23,27,34H,4-20H2,1-3H3,(H,33,41)/t23-,27+/m1/s1.
What are the key properties of (15S,16R)-16-[(4,4-difluorocyclohexyl)amino]-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione?
(15S,16R)-16-[(4,4-difluorocyclohexyl)amino]-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione has a molecular weight of 613.75 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16R)-16-[(4,4-difluorocyclohexyl)amino]-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione is sourced from PubChem (CID 146116439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).