tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate

C34H43FN4O6S — CID 58665108

IUPACtert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate
SMILESCOc1ccc2c(c1)CC[C@@H](NC(=O)[C@H](CCCCNS(=O)(=O)c1ccccc1F)NC(=O)OC(C)(C)C)[C@H]2Cc1cccnc1
InChIInChI=1S/C34H43FN4O6S/c1-34(2,3)45-33(41)39-30(12-7-8-19-37-46(42,43)31-13-6-5-11-28(31)35)32(40)38-29-17-14-24-21-25(44-4)15-16-26(24)27(29)20-23-10-9-18-36-22-23/h5-6,9-11,13,15-16,18,21-22,27,29-30,37H,7-8,12,14,17,19-20H2,1-4H3,(H,38,40)(H,39,41)/t27-,29+,30-/m0/s1
InChIKeyIHZMUSADBRMHDJ-SHSRKSKBSA-N
MW654.81 g/mol
LogP5.03
Rot. Bonds13

About tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 58665108) has the molecular formula C34H43FN4O6S and a molecular weight of 654.81 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate
PubChem CID58665108
Molecular FormulaC34H43FN4O6S
Molecular Weight654.81 g/mol
Exact Mass654.29
IUPAC Nametert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate
SMILESCOc1ccc2c(c1)CC[C@@H](NC(=O)[C@H](CCCCNS(=O)(=O)c1ccccc1F)NC(=O)OC(C)(C)C)[C@H]2Cc1cccnc1
InChIInChI=1S/C34H43FN4O6S/c1-34(2,3)45-33(41)39-30(12-7-8-19-37-46(42,43)31-13-6-5-11-28(31)35)32(40)38-29-17-14-24-21-25(44-4)15-16-26(24)27(29)20-23-10-9-18-36-22-23/h5-6,9-11,13,15-16,18,21-22,27,29-30,37H,7-8,12,14,17,19-20H2,1-4H3,(H,38,40)(H,39,41)/t27-,29+,30-/m0/s1
InChIKeyIHZMUSADBRMHDJ-SHSRKSKBSA-N
XLogP5.03
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

2-Fluoro-N-{4-[(6-methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-methyl]-cyclohexylmethyl}-benzenesulfonamide
CID 11757324
N-[6-(6-Methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-hexyl]-benzenesulfonamide
CID 44344283
4-[(2-Fluoro-benzenesulfonylamino)-methyl]-cyclohexanecarboxylic acid (6-methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-amide
CID 44344312
4-(Benzenesulfonylamino-methyl)-cyclohexanecarboxylic acid (6-methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-amide
CID 44344356
N-{4-[(6-Methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-methyl]-cyclohexylmethyl}-benzenesulfonamide
CID 44344497
N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]pyridine-3-sulfonamide
CID 44345955
Ethyl[1-(3,5-difluorobenzyl)-7-(2-{[(1-methyl-1H-pyrrol-3-yl)sulfonyl]amino}ethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 57471431
methyl N-[(1S)-1-[(S)-(3,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-[[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methyl-piperazin-2-yl]ethyl]-3-pyridyl]amino]-2-oxo-ethyl]carbamate
CID 117853103
methyl N-[(1S)-1-[(S)-(3,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-[[5-fluoro-4-[2-[(2S,6R)-6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonyl-piperazin-2-yl]ethyl]-3-pyridyl]amino]-2-oxo-ethyl]carbamate
CID 117853121
2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide
CID 9831209
2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide
CID 9917211
N-[5-amino-6-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]hexyl]-2-fluorobenzenesulfonamide
CID 9917576

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate (CID 58665108) is tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate is COc1ccc2c(c1)CC[C@@H](NC(=O)[C@H](CCCCNS(=O)(=O)c1ccccc1F)NC(=O)OC(C)(C)C)[C@H]2Cc1cccnc1.
What is the InChIKey of tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is IHZMUSADBRMHDJ-SHSRKSKBSA-N. The full InChI is InChI=1S/C34H43FN4O6S/c1-34(2,3)45-33(41)39-30(12-7-8-19-37-46(42,43)31-13-6-5-11-28(31)35)32(40)38-29-17-14-24-21-25(44-4)15-16-26(24)27(29)20-23-10-9-18-36-22-23/h5-6,9-11,13,15-16,18,21-22,27,29-30,37H,7-8,12,14,17,19-20H2,1-4H3,(H,38,40)(H,39,41)/t27-,29+,30-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 654.81 g/mol, XLogP of 5.03, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 58665108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).