[(2R,3S,4S)-2-[1-[12-(acetyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]ethoxy]-4-hydroxy-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate

C28H37N5O11 — CID 136505053

IUPAC[(2R,3S,4S)-2-[1-[12-(acetyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]ethoxy]-4-hydroxy-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
SMILESCC(=O)OCOC(=O)Nc1cc(=O)nc2c3c(n(C(C)O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H](C)O)cc13)N=CN2
InChIInChI=1S/C28H37N5O11/c1-13(2)26(37)40-10-20(23(15(5)34)44-27(38)14(3)4)43-16(6)33-9-18-19(31-28(39)42-12-41-17(7)35)8-21(36)32-24-22(18)25(33)30-11-29-24/h8-9,11,13-16,20,23,34H,10,12H2,1-7H3,(H,31,39)(H,29,30,32,36)/t15-,16?,20+,23-/m0/s1
InChIKeyNKKJFLKWZRVESK-KAIVKDRPSA-N
MW619.63 g/mol
LogP2.60
Rot. Bonds13

About [(2R,3S,4S)-2-[1-[12-(acetyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]ethoxy]-4-hydroxy-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate

[(2R,3S,4S)-2-[1-[12-(acetyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]ethoxy]-4-hydroxy-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate (PubChem CID 136505053) has the molecular formula C28H37N5O11 and a molecular weight of 619.63 g/mol. Its IUPAC name is [(2R,3S,4S)-2-[1-[12-(acetyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]ethoxy]-4-hydroxy-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S)-2-[1-[12-(acetyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]ethoxy]-4-hydroxy-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
PubChem CID136505053
Molecular FormulaC28H37N5O11
Molecular Weight619.63 g/mol
Exact Mass619.25
IUPAC Name[(2R,3S,4S)-2-[1-[12-(acetyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]ethoxy]-4-hydroxy-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
SMILESCC(=O)OCOC(=O)Nc1cc(=O)nc2c3c(n(C(C)O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H](C)O)cc13)N=CN2
InChIInChI=1S/C28H37N5O11/c1-13(2)26(37)40-10-20(23(15(5)34)44-27(38)14(3)4)43-16(6)33-9-18-19(31-28(39)42-12-41-17(7)35)8-21(36)32-24-22(18)25(33)30-11-29-24/h8-9,11,13-16,20,23,34H,10,12H2,1-7H3,(H,31,39)(H,29,30,32,36)/t15-,16?,20+,23-/m0/s1
InChIKeyNKKJFLKWZRVESK-KAIVKDRPSA-N
XLogP2.60
TPSA205.97 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.63
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,4S)-2-[1-[12-(acetyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]ethoxy]-4-hydroxy-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate with MolForge

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Related Compounds

CID 135451498
CID 135451498
CID 135451499
CID 135451499
CID 135451502
CID 135451502
CID 135451510
CID 135451510
CID 135879964
CID 135879964
CID 135879968
CID 135879968
CID 135879969
CID 135879969
CID 135879970
CID 135879970
CID 135879971
CID 135879971
CID 135879972
CID 135879972
CID 135879973
CID 135879973
CID 135879974
CID 135879974

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-2-[1-[12-(acetyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]ethoxy]-4-hydroxy-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate?
The IUPAC name of [(2R,3S,4S)-2-[1-[12-(acetyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]ethoxy]-4-hydroxy-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate (CID 136505053) is [(2R,3S,4S)-2-[1-[12-(acetyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]ethoxy]-4-hydroxy-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,4S)-2-[1-[12-(acetyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]ethoxy]-4-hydroxy-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate?
The canonical SMILES for [(2R,3S,4S)-2-[1-[12-(acetyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]ethoxy]-4-hydroxy-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate is CC(=O)OCOC(=O)Nc1cc(=O)nc2c3c(n(C(C)O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H](C)O)cc13)N=CN2.
What is the InChIKey of [(2R,3S,4S)-2-[1-[12-(acetyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]ethoxy]-4-hydroxy-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate?
The InChIKey is NKKJFLKWZRVESK-KAIVKDRPSA-N. The full InChI is InChI=1S/C28H37N5O11/c1-13(2)26(37)40-10-20(23(15(5)34)44-27(38)14(3)4)43-16(6)33-9-18-19(31-28(39)42-12-41-17(7)35)8-21(36)32-24-22(18)25(33)30-11-29-24/h8-9,11,13-16,20,23,34H,10,12H2,1-7H3,(H,31,39)(H,29,30,32,36)/t15-,16?,20+,23-/m0/s1.
What are the key properties of [(2R,3S,4S)-2-[1-[12-(acetyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]ethoxy]-4-hydroxy-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate?
[(2R,3S,4S)-2-[1-[12-(acetyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]ethoxy]-4-hydroxy-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate has a molecular weight of 619.63 g/mol, XLogP of 2.60, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-2-[1-[12-(acetyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]ethoxy]-4-hydroxy-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate is sourced from PubChem (CID 136505053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).