3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide

C35H64F2N8O2 — CID 138645971

IUPAC3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide
SMILESCCCCC1(F)CNCC(NC(=O)C(/C2=N/CC(F)CCC(C)(CCC)C2)C(N)N)[C@@H]1N1CCC(C(=O)N2CCN(C)[C@@H](C)C2)CC1
InChIInChI=1S/C35H64F2N8O2/c1-6-8-13-35(37)23-40-21-28(30(35)44-15-10-25(11-16-44)33(47)45-18-17-43(5)24(3)22-45)42-32(46)29(31(38)39)27-19-34(4,12-7-2)14-9-26(36)20-41-27/h24-26,28-31,40H,6-23,38-39H2,1-5H3,(H,42,46)/b41-27+/t24-,26?,28?,29?,30-,34?,35?/m0/s1
InChIKeyPYELYHDCCCNEHP-YTYQGZHLSA-N
MW666.95 g/mol
LogP2.85
Rot. Bonds11

About 3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide

3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide (PubChem CID 138645971) has the molecular formula C35H64F2N8O2 and a molecular weight of 666.95 g/mol. Its IUPAC name is 3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide
PubChem CID138645971
Molecular FormulaC35H64F2N8O2
Molecular Weight666.95 g/mol
Exact Mass666.51
IUPAC Name3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide
SMILESCCCCC1(F)CNCC(NC(=O)C(/C2=N/CC(F)CCC(C)(CCC)C2)C(N)N)[C@@H]1N1CCC(C(=O)N2CCN(C)[C@@H](C)C2)CC1
InChIInChI=1S/C35H64F2N8O2/c1-6-8-13-35(37)23-40-21-28(30(35)44-15-10-25(11-16-44)33(47)45-18-17-43(5)24(3)22-45)42-32(46)29(31(38)39)27-19-34(4,12-7-2)14-9-26(36)20-41-27/h24-26,28-31,40H,6-23,38-39H2,1-5H3,(H,42,46)/b41-27+/t24-,26?,28?,29?,30-,34?,35?/m0/s1
InChIKeyPYELYHDCCCNEHP-YTYQGZHLSA-N
XLogP2.85
TPSA132.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.95
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide (CID 138645971) is 3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide is CCCCC1(F)CNCC(NC(=O)C(/C2=N/CC(F)CCC(C)(CCC)C2)C(N)N)[C@@H]1N1CCC(C(=O)N2CCN(C)[C@@H](C)C2)CC1.
What is the InChIKey of 3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide?
The InChIKey is PYELYHDCCCNEHP-YTYQGZHLSA-N. The full InChI is InChI=1S/C35H64F2N8O2/c1-6-8-13-35(37)23-40-21-28(30(35)44-15-10-25(11-16-44)33(47)45-18-17-43(5)24(3)22-45)42-32(46)29(31(38)39)27-19-34(4,12-7-2)14-9-26(36)20-41-27/h24-26,28-31,40H,6-23,38-39H2,1-5H3,(H,42,46)/b41-27+/t24-,26?,28?,29?,30-,34?,35?/m0/s1.
What are the key properties of 3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide?
3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide has a molecular weight of 666.95 g/mol, XLogP of 2.85, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide is sourced from PubChem (CID 138645971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).