tert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole

C38H53ClF2N14O8 — CID 157307581

IUPACtert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1ccc(F)nc1)C(=O)CCl.CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1ccc(F)nc1)C(=O)Cn1ncnn1.c1nn[nH]n1
InChIInChI=1S/C19H26FN7O4.C18H25ClFN3O4.CH2N4/c1-19(2,3)31-18(30)21-9-5-4-6-14(15(28)11-27-24-12-23-26-27)25-17(29)13-7-8-16(20)22-10-13;1-18(2,3)27-17(26)21-9-5-4-6-13(14(24)10-19)23-16(25)12-7-8-15(20)22-11-12;1-2-4-5-3-1/h7-8,10,12,14H,4-6,9,11H2,1-3H3,(H,21,30)(H,25,29);7-8,11,13H,4-6,9-10H2,1-3H3,(H,21,26)(H,23,25);1H,(H,2,3,4,5)/t14-;13-;/m00./s1
InChIKeyBCQYFBSHJTVMSF-MKWOVLMJSA-N
MW907.38 g/mol
LogP3.29
Rot. Bonds19

About tert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole

tert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole (PubChem CID 157307581) has the molecular formula C38H53ClF2N14O8 and a molecular weight of 907.38 g/mol. Its IUPAC name is tert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole.

Molecular Properties

Compound Nametert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole
PubChem CID157307581
Molecular FormulaC38H53ClF2N14O8
Molecular Weight907.38 g/mol
Exact Mass906.38
IUPAC Nametert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1ccc(F)nc1)C(=O)CCl.CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1ccc(F)nc1)C(=O)Cn1ncnn1.c1nn[nH]n1
InChIInChI=1S/C19H26FN7O4.C18H25ClFN3O4.CH2N4/c1-19(2,3)31-18(30)21-9-5-4-6-14(15(28)11-27-24-12-23-26-27)25-17(29)13-7-8-16(20)22-10-13;1-18(2,3)27-17(26)21-9-5-4-6-13(14(24)10-19)23-16(25)12-7-8-15(20)22-11-12;1-2-4-5-3-1/h7-8,10,12,14H,4-6,9,11H2,1-3H3,(H,21,30)(H,25,29);7-8,11,13H,4-6,9-10H2,1-3H3,(H,21,26)(H,23,25);1H,(H,2,3,4,5)/t14-;13-;/m00./s1
InChIKeyBCQYFBSHJTVMSF-MKWOVLMJSA-N
XLogP3.29
TPSA292.84 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.38
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 139307818
N-[(3S)-1-chloro-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;2,6-difluorophenol;N-[(3S)-1-(2,6-difluorophenoxy)-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;sulfane
CID 159149422
tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 6737401
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
CID 134356503
tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
CID 134356549
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate
CID 155140357
tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 159225206
(2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid
CID 158668309
tert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one
CID 159118626
ditert-butyl (2S)-2-[[(2S)-6-[(2-fluoropyridine-4-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 71270611
ditert-butyl (2S)-2-[(6-phenylpyridine-3-carbonyl)amino]pentanedioate
CID 174543173

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole?
The IUPAC name of tert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole (CID 157307581) is tert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole.
What is the SMILES notation for tert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole?
The canonical SMILES for tert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1ccc(F)nc1)C(=O)CCl.CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1ccc(F)nc1)C(=O)Cn1ncnn1.c1nn[nH]n1.
What is the InChIKey of tert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole?
The InChIKey is BCQYFBSHJTVMSF-MKWOVLMJSA-N. The full InChI is InChI=1S/C19H26FN7O4.C18H25ClFN3O4.CH2N4/c1-19(2,3)31-18(30)21-9-5-4-6-14(15(28)11-27-24-12-23-26-27)25-17(29)13-7-8-16(20)22-10-13;1-18(2,3)27-17(26)21-9-5-4-6-13(14(24)10-19)23-16(25)12-7-8-15(20)22-11-12;1-2-4-5-3-1/h7-8,10,12,14H,4-6,9,11H2,1-3H3,(H,21,30)(H,25,29);7-8,11,13H,4-6,9-10H2,1-3H3,(H,21,26)(H,23,25);1H,(H,2,3,4,5)/t14-;13-;/m00./s1.
What are the key properties of tert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole?
tert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole has a molecular weight of 907.38 g/mol, XLogP of 3.29, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole is sourced from PubChem (CID 157307581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).