tert-butyl N-[1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate

C37H34N6O5 — CID 20765469

IUPACtert-butyl N-[1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cccnc1)C(=O)NCc1ccc2c(c1)[nH]c1c2c2c(c3c4cccc5c4n(c13)CCC5)C(=O)NC2=O
InChIInChI=1S/C37H34N6O5/c1-37(2,3)48-36(47)41-25(16-19-7-5-13-38-17-19)33(44)39-18-20-11-12-22-24(15-20)40-30-26(22)28-29(35(46)42-34(28)45)27-23-10-4-8-21-9-6-14-43(31(21)23)32(27)30/h4-5,7-8,10-13,15,17,25,40H,6,9,14,16,18H2,1-3H3,(H,39,44)(H,41,47)(H,42,45,46)
InChIKeyYLHQUCIWVTZELV-UHFFFAOYSA-N
MW642.72 g/mol
LogP5.41
Rot. Bonds6

About tert-butyl N-[1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate

tert-butyl N-[1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate (PubChem CID 20765469) has the molecular formula C37H34N6O5 and a molecular weight of 642.72 g/mol. Its IUPAC name is tert-butyl N-[1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
PubChem CID20765469
Molecular FormulaC37H34N6O5
Molecular Weight642.72 g/mol
Exact Mass642.26
IUPAC Nametert-butyl N-[1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cccnc1)C(=O)NCc1ccc2c(c1)[nH]c1c2c2c(c3c4cccc5c4n(c13)CCC5)C(=O)NC2=O
InChIInChI=1S/C37H34N6O5/c1-37(2,3)48-36(47)41-25(16-19-7-5-13-38-17-19)33(44)39-18-20-11-12-22-24(15-20)40-30-26(22)28-29(35(46)42-34(28)45)27-23-10-4-8-21-9-6-14-43(31(21)23)32(27)30/h4-5,7-8,10-13,15,17,25,40H,6,9,14,16,18H2,1-3H3,(H,39,44)(H,41,47)(H,42,45,46)
InChIKeyYLHQUCIWVTZELV-UHFFFAOYSA-N
XLogP5.41
TPSA147.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 59990439
tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 90898927
tert-butyl N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 59438753
6-butyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione
CID 20765451
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 165439573
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 175395581
tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 129269674
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458621
benzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
CID 90302113
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate
CID 59709769
tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate
CID 55978873
tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 123454328

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate (CID 20765469) is tert-butyl N-[1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1cccnc1)C(=O)NCc1ccc2c(c1)[nH]c1c2c2c(c3c4cccc5c4n(c13)CCC5)C(=O)NC2=O.
What is the InChIKey of tert-butyl N-[1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate?
The InChIKey is YLHQUCIWVTZELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N6O5/c1-37(2,3)48-36(47)41-25(16-19-7-5-13-38-17-19)33(44)39-18-20-11-12-22-24(15-20)40-30-26(22)28-29(35(46)42-34(28)45)27-23-10-4-8-21-9-6-14-43(31(21)23)32(27)30/h4-5,7-8,10-13,15,17,25,40H,6,9,14,16,18H2,1-3H3,(H,39,44)(H,41,47)(H,42,45,46).
What are the key properties of tert-butyl N-[1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate?
tert-butyl N-[1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate has a molecular weight of 642.72 g/mol, XLogP of 5.41, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate is sourced from PubChem (CID 20765469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).