tert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate

C22H38N6O7 — CID 145201831

IUPACtert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate
SMILESC[C@@H]1NC(=O)CNC(=O)CCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CNC1=O
InChIInChI=1S/C22H38N6O7/c1-14-19(32)26-13-18(31)28-15(8-5-6-10-24-21(34)35-22(2,3)4)20(33)23-11-7-9-16(29)25-12-17(30)27-14/h14-15H,5-13H2,1-4H3,(H,23,33)(H,24,34)(H,25,29)(H,26,32)(H,27,30)(H,28,31)/t14-,15-/m0/s1
InChIKeyCHLFBEDHYWJDIW-GJZGRUSLSA-N
MW498.58 g/mol
LogP-1.19
Rot. Bonds5

About tert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate

tert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate (PubChem CID 145201831) has the molecular formula C22H38N6O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is tert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate
PubChem CID145201831
Molecular FormulaC22H38N6O7
Molecular Weight498.58 g/mol
Exact Mass498.28
IUPAC Nametert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate
SMILESC[C@@H]1NC(=O)CNC(=O)CCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CNC1=O
InChIInChI=1S/C22H38N6O7/c1-14-19(32)26-13-18(31)28-15(8-5-6-10-24-21(34)35-22(2,3)4)20(33)23-11-7-9-16(29)25-12-17(30)27-14/h14-15H,5-13H2,1-4H3,(H,23,33)(H,24,34)(H,25,29)(H,26,32)(H,27,30)(H,28,31)/t14-,15-/m0/s1
InChIKeyCHLFBEDHYWJDIW-GJZGRUSLSA-N
XLogP-1.19
TPSA183.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 5-1.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate (CID 145201831) is tert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate is C[C@@H]1NC(=O)CNC(=O)CCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CNC1=O.
What is the InChIKey of tert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate?
The InChIKey is CHLFBEDHYWJDIW-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H38N6O7/c1-14-19(32)26-13-18(31)28-15(8-5-6-10-24-21(34)35-22(2,3)4)20(33)23-11-7-9-16(29)25-12-17(30)27-14/h14-15H,5-13H2,1-4H3,(H,23,33)(H,24,34)(H,25,29)(H,26,32)(H,27,30)(H,28,31)/t14-,15-/m0/s1.
What are the key properties of tert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate?
tert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate has a molecular weight of 498.58 g/mol, XLogP of -1.19, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate is sourced from PubChem (CID 145201831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).