tert-butyl 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate

C25H42N6O7 — CID 166838439

IUPACtert-butyl 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate
SMILESCNCCC[C@@H]1NC(=O)C2(CCCCC2)NC(=O)CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC1=O
InChIInChI=1S/C25H42N6O7/c1-24(2,3)38-20(34)13-17-22(36)28-15-19(33)31-25(10-6-5-7-11-25)23(37)30-16(9-8-12-26-4)21(35)27-14-18(32)29-17/h16-17,26H,5-15H2,1-4H3,(H,27,35)(H,28,36)(H,29,32)(H,30,37)(H,31,33)/t16-,17?/m0/s1
InChIKeyRYNAGHDGTSCKFL-BHWOMJMDSA-N
MW538.65 g/mol
LogP-1.25
Rot. Bonds6

About tert-butyl 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate

tert-butyl 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate (PubChem CID 166838439) has the molecular formula C25H42N6O7 and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate
PubChem CID166838439
Molecular FormulaC25H42N6O7
Molecular Weight538.65 g/mol
Exact Mass538.31
IUPAC Nametert-butyl 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate
SMILESCNCCC[C@@H]1NC(=O)C2(CCCCC2)NC(=O)CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC1=O
InChIInChI=1S/C25H42N6O7/c1-24(2,3)38-20(34)13-17-22(36)28-15-19(33)31-25(10-6-5-7-11-25)23(37)30-16(9-8-12-26-4)21(35)27-14-18(32)29-17/h16-17,26H,5-15H2,1-4H3,(H,27,35)(H,28,36)(H,29,32)(H,30,37)(H,31,33)/t16-,17?/m0/s1
InChIKeyRYNAGHDGTSCKFL-BHWOMJMDSA-N
XLogP-1.25
TPSA183.83 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 5-1.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate?
The IUPAC name of tert-butyl 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate (CID 166838439) is tert-butyl 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate?
The canonical SMILES for tert-butyl 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate is CNCCC[C@@H]1NC(=O)C2(CCCCC2)NC(=O)CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC1=O.
What is the InChIKey of tert-butyl 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate?
The InChIKey is RYNAGHDGTSCKFL-BHWOMJMDSA-N. The full InChI is InChI=1S/C25H42N6O7/c1-24(2,3)38-20(34)13-17-22(36)28-15-19(33)31-25(10-6-5-7-11-25)23(37)30-16(9-8-12-26-4)21(35)27-14-18(32)29-17/h16-17,26H,5-15H2,1-4H3,(H,27,35)(H,28,36)(H,29,32)(H,30,37)(H,31,33)/t16-,17?/m0/s1.
What are the key properties of tert-butyl 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate?
tert-butyl 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate has a molecular weight of 538.65 g/mol, XLogP of -1.25, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate is sourced from PubChem (CID 166838439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).