3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C29H52F2N8O2 — CID 138645901

IUPAC3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCC[C@]1(C)CCC(F)/C=N\C(C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCN(C)CC3)CC2)C(N)N)C1
InChIInChI=1S/C29H52F2N8O2/c1-4-29(2)8-5-20(30)16-35-22(15-29)24(26(32)33)27(40)36-23-18-34-17-21(31)25(23)38-9-6-19(7-10-38)28(41)39-13-11-37(3)12-14-39/h16,19-26,34H,4-15,17-18,32-33H2,1-3H3,(H,36,40)/b35-16-/t20?,21?,22?,23?,24?,25?,29-/m1/s1
InChIKeyWBEZAPPKXXKKPM-KXSLPTLHSA-N
MW582.79 g/mol
LogP0.50
Rot. Bonds7

About 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 138645901) has the molecular formula C29H52F2N8O2 and a molecular weight of 582.79 g/mol. Its IUPAC name is 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID138645901
Molecular FormulaC29H52F2N8O2
Molecular Weight582.79 g/mol
Exact Mass582.42
IUPAC Name3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCC[C@]1(C)CCC(F)/C=N\C(C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCN(C)CC3)CC2)C(N)N)C1
InChIInChI=1S/C29H52F2N8O2/c1-4-29(2)8-5-20(30)16-35-22(15-29)24(26(32)33)27(40)36-23-18-34-17-21(31)25(23)38-9-6-19(7-10-38)28(41)39-13-11-37(3)12-14-39/h16,19-26,34H,4-15,17-18,32-33H2,1-3H3,(H,36,40)/b35-16-/t20?,21?,22?,23?,24?,25?,29-/m1/s1
InChIKeyWBEZAPPKXXKKPM-KXSLPTLHSA-N
XLogP0.50
TPSA132.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.79
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 138645901) is 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CC[C@]1(C)CCC(F)/C=N\C(C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCN(C)CC3)CC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is WBEZAPPKXXKKPM-KXSLPTLHSA-N. The full InChI is InChI=1S/C29H52F2N8O2/c1-4-29(2)8-5-20(30)16-35-22(15-29)24(26(32)33)27(40)36-23-18-34-17-21(31)25(23)38-9-6-19(7-10-38)28(41)39-13-11-37(3)12-14-39/h16,19-26,34H,4-15,17-18,32-33H2,1-3H3,(H,36,40)/b35-16-/t20?,21?,22?,23?,24?,25?,29-/m1/s1.
What are the key properties of 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 582.79 g/mol, XLogP of 0.50, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 138645901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).