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

C37H34N6O5 — CID 59990439

IUPACtert-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
SMILESCC1Cn2c3c(cccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)CN1C(=O)[C@@H](Cc1cccnc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C37H34N6O5/c1-19-17-43-31-21(18-42(19)35(46)25(15-20-9-8-14-38-16-20)40-36(47)48-37(2,3)4)10-7-12-23(31)27-29-28(33(44)41-34(29)45)26-22-11-5-6-13-24(22)39-30(26)32(27)43/h5-14,16,19,25,39H,15,17-18H2,1-4H3,(H,40,47)(H,41,44,45)/t19?,25-/m1/s1
InChIKeyCMWDTGGVTULHFJ-OPEAARRCSA-N
MW642.72 g/mol
LogP5.57
Rot. Bonds4

About 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

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 (PubChem CID 59990439) has the molecular formula C37H34N6O5 and a molecular weight of 642.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID59990439
Molecular FormulaC37H34N6O5
Molecular Weight642.72 g/mol
Exact Mass642.26
IUPAC Nametert-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
SMILESCC1Cn2c3c(cccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)CN1C(=O)[C@@H](Cc1cccnc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C37H34N6O5/c1-19-17-43-31-21(18-42(19)35(46)25(15-20-9-8-14-38-16-20)40-36(47)48-37(2,3)4)10-7-12-23(31)27-29-28(33(44)41-34(29)45)26-22-11-5-6-13-24(22)39-30(26)32(27)43/h5-14,16,19,25,39H,15,17-18H2,1-4H3,(H,40,47)(H,41,44,45)/t19?,25-/m1/s1
InChIKeyCMWDTGGVTULHFJ-OPEAARRCSA-N
XLogP5.57
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1Cn2c3c(cccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)CN1C(=O)[C@@H](Cc1cccnc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is CMWDTGGVTULHFJ-OPEAARRCSA-N. The full InChI is InChI=1S/C37H34N6O5/c1-19-17-43-31-21(18-42(19)35(46)25(15-20-9-8-14-38-16-20)40-36(47)48-37(2,3)4)10-7-12-23(31)27-29-28(33(44)41-34(29)45)26-22-11-5-6-13-24(22)39-30(26)32(27)43/h5-14,16,19,25,39H,15,17-18H2,1-4H3,(H,40,47)(H,41,44,45)/t19?,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 642.72 g/mol, XLogP of 5.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59990439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).