tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate

C25H31F2IN2O3 — CID 59692153

IUPACtert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)[C@H](O)CNC1CCCc2ccc(I)cc21
InChIInChI=1S/C25H31F2IN2O3/c1-25(2,3)33-24(32)30-22(11-15-9-17(26)12-18(27)10-15)23(31)14-29-21-6-4-5-16-7-8-19(28)13-20(16)21/h7-10,12-13,21-23,29,31H,4-6,11,14H2,1-3H3,(H,30,32)/t21?,22?,23-/m1/s1
InChIKeyKBDGPCWLOHECAN-XPPIMPSXSA-N
MW572.43 g/mol
LogP5.03
Rot. Bonds7

About tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate

tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate (PubChem CID 59692153) has the molecular formula C25H31F2IN2O3 and a molecular weight of 572.43 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate
PubChem CID59692153
Molecular FormulaC25H31F2IN2O3
Molecular Weight572.43 g/mol
Exact Mass572.13
IUPAC Nametert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)[C@H](O)CNC1CCCc2ccc(I)cc21
InChIInChI=1S/C25H31F2IN2O3/c1-25(2,3)33-24(32)30-22(11-15-9-17(26)12-18(27)10-15)23(31)14-29-21-6-4-5-16-7-8-19(28)13-20(16)21/h7-10,12-13,21-23,29,31H,4-6,11,14H2,1-3H3,(H,30,32)/t21?,22?,23-/m1/s1
InChIKeyKBDGPCWLOHECAN-XPPIMPSXSA-N
XLogP5.03
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.43
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate (CID 59692153) is tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)[C@H](O)CNC1CCCc2ccc(I)cc21.
What is the InChIKey of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate?
The InChIKey is KBDGPCWLOHECAN-XPPIMPSXSA-N. The full InChI is InChI=1S/C25H31F2IN2O3/c1-25(2,3)33-24(32)30-22(11-15-9-17(26)12-18(27)10-15)23(31)14-29-21-6-4-5-16-7-8-19(28)13-20(16)21/h7-10,12-13,21-23,29,31H,4-6,11,14H2,1-3H3,(H,30,32)/t21?,22?,23-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate?
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate has a molecular weight of 572.43 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 59692153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).