3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea

C30H40N6O8 — CID 131919420

IUPAC3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea
SMILESCOCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)CNC(=O)N(C)C)C[C@@H]1OCc1cccc(c1)O2
InChIInChI=1S/C30H40N6O8/c1-35(2)30(40)33-17-27(37)36-10-7-25-26(18-36)43-19-20-5-4-6-22(13-20)44-24-15-21(14-23(16-24)42-12-11-41-3)28(38)31-8-9-32-29(39)34-25/h4-6,13-16,25-26H,7-12,17-19H2,1-3H3,(H,31,38)(H,33,40)(H2,32,34,39)/t25-,26-/m0/s1
InChIKeyNMAKOQHHTMGTHX-UIOOFZCWSA-N
MW612.68 g/mol
LogP1.30
Rot. Bonds6

About 3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea

3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea (PubChem CID 131919420) has the molecular formula C30H40N6O8 and a molecular weight of 612.68 g/mol. Its IUPAC name is 3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea
PubChem CID131919420
Molecular FormulaC30H40N6O8
Molecular Weight612.68 g/mol
Exact Mass612.29
IUPAC Name3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea
SMILESCOCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)CNC(=O)N(C)C)C[C@@H]1OCc1cccc(c1)O2
InChIInChI=1S/C30H40N6O8/c1-35(2)30(40)33-17-27(37)36-10-7-25-26(18-36)43-19-20-5-4-6-22(13-20)44-24-15-21(14-23(16-24)42-12-11-41-3)28(38)31-8-9-32-29(39)34-25/h4-6,13-16,25-26H,7-12,17-19H2,1-3H3,(H,31,38)(H,33,40)(H2,32,34,39)/t25-,26-/m0/s1
InChIKeyNMAKOQHHTMGTHX-UIOOFZCWSA-N
XLogP1.30
TPSA159.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.68
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea with MolForge

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Related Compounds

(10S,15S)-12-(2-hydroxy-4-methylbenzoyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131909984
(10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131898187
(10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131921429
(10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131894275
(10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131909440
(10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131906129
(10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 165418275
(10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione
CID 131929187
(10R,15S)-24-(cyclopropylmethoxy)-13-(pyrazine-2-carbonyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione
CID 131937856
(10S,15S)-12-(1H-indole-6-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 165425090
(10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 165424498
(10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131944722

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea (CID 131919420) is 3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea is COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)CNC(=O)N(C)C)C[C@@H]1OCc1cccc(c1)O2.
What is the InChIKey of 3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea?
The InChIKey is NMAKOQHHTMGTHX-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H40N6O8/c1-35(2)30(40)33-17-27(37)36-10-7-25-26(18-36)43-19-20-5-4-6-22(13-20)44-24-15-21(14-23(16-24)42-12-11-41-3)28(38)31-8-9-32-29(39)34-25/h4-6,13-16,25-26H,7-12,17-19H2,1-3H3,(H,31,38)(H,33,40)(H2,32,34,39)/t25-,26-/m0/s1.
What are the key properties of 3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea?
3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea has a molecular weight of 612.68 g/mol, XLogP of 1.30, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea is sourced from PubChem (CID 131919420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).