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

C29H49N5O6 — CID 146116434

IUPAC(15S,16R)-16-(cyclopentylamino)-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](NC4CCCC4)[C@H]3C(=O)NCCOCCOCC2=O)CC1
InChIInChI=1S/C29H49N5O6/c1-29(2,3)18-24(35)32-12-8-22(9-13-32)34-19-25(36)33-14-10-23(31-21-6-4-5-7-21)27(33)28(38)30-11-15-39-16-17-40-20-26(34)37/h21-23,27,31H,4-20H2,1-3H3,(H,30,38)/t23-,27+/m1/s1
InChIKeyBOQXKAMQSNQNBC-KCWPFWIISA-N
MW563.74 g/mol
LogP0.91
Rot. Bonds4

About (15S,16R)-16-(cyclopentylamino)-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-(cyclopentylamino)-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 146116434) has the molecular formula C29H49N5O6 and a molecular weight of 563.74 g/mol. Its IUPAC name is (15S,16R)-16-(cyclopentylamino)-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-(cyclopentylamino)-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione
PubChem CID146116434
Molecular FormulaC29H49N5O6
Molecular Weight563.74 g/mol
Exact Mass563.37
IUPAC Name(15S,16R)-16-(cyclopentylamino)-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](NC4CCCC4)[C@H]3C(=O)NCCOCCOCC2=O)CC1
InChIInChI=1S/C29H49N5O6/c1-29(2,3)18-24(35)32-12-8-22(9-13-32)34-19-25(36)33-14-10-23(31-21-6-4-5-7-21)27(33)28(38)30-11-15-39-16-17-40-20-26(34)37/h21-23,27,31H,4-20H2,1-3H3,(H,30,38)/t23-,27+/m1/s1
InChIKeyBOQXKAMQSNQNBC-KCWPFWIISA-N
XLogP0.91
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.74
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (15S,16R)-16-(cyclopentylamino)-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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Related Compounds

N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116467
(16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione
CID 154813317
3,3-dimethyl-N-[2-[(15S,17R)-2,5,14-trioxo-17-[(2-phenoxyacetyl)amino]-7,10-dioxa-1,4,13-triazabicyclo[13.4.0]nonadecan-4-yl]ethyl]butanamide
CID 154813278
N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116466
2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide
CID 146116268
N-[2-[(15S,16R)-16-[(3-methoxyphenyl)methylamino]-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide
CID 146116422
3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one
CID 58395315
3-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 91814941
1-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 140912309
(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione
CID 146116514
(15S,17S)-17-[4-(methoxymethyl)triazol-1-yl]-4-(1-propan-2-ylpiperidin-4-yl)-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione
CID 146116363
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]cyclohexanecarboxamide
CID 110822231

Frequently Asked Questions

What is the IUPAC name of (15S,16R)-16-(cyclopentylamino)-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-(cyclopentylamino)-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione (CID 146116434) is (15S,16R)-16-(cyclopentylamino)-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-(cyclopentylamino)-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-(cyclopentylamino)-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](NC4CCCC4)[C@H]3C(=O)NCCOCCOCC2=O)CC1.
What is the InChIKey of (15S,16R)-16-(cyclopentylamino)-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 BOQXKAMQSNQNBC-KCWPFWIISA-N. The full InChI is InChI=1S/C29H49N5O6/c1-29(2,3)18-24(35)32-12-8-22(9-13-32)34-19-25(36)33-14-10-23(31-21-6-4-5-7-21)27(33)28(38)30-11-15-39-16-17-40-20-26(34)37/h21-23,27,31H,4-20H2,1-3H3,(H,30,38)/t23-,27+/m1/s1.
What are the key properties of (15S,16R)-16-(cyclopentylamino)-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-(cyclopentylamino)-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 563.74 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16R)-16-(cyclopentylamino)-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 146116434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).