2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid

C27H33N3O7 — CID 166613479

IUPAC2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid
SMILESCCCN1CC(=O)N[C@H]2CCN(CC(=O)O)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1=O
InChIInChI=1S/C27H33N3O7/c1-3-10-30-15-25(31)28-21-9-11-29(16-26(32)33)14-24(21)36-17-18-5-4-6-20(12-18)37-23-13-19(27(30)34)7-8-22(23)35-2/h4-8,12-13,21,24H,3,9-11,14-17H2,1-2H3,(H,28,31)(H,32,33)/t21-,24-/m0/s1
InChIKeyPGAGHUCPDDZGIU-URXFXBBRSA-N
MW511.58 g/mol
LogP2.51
Rot. Bonds5

About 2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid

2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid (PubChem CID 166613479) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid.

Molecular Properties

Compound Name2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid
PubChem CID166613479
Molecular FormulaC27H33N3O7
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Name2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid
SMILESCCCN1CC(=O)N[C@H]2CCN(CC(=O)O)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1=O
InChIInChI=1S/C27H33N3O7/c1-3-10-30-15-25(31)28-21-9-11-29(16-26(32)33)14-24(21)36-17-18-5-4-6-20(12-18)37-23-13-19(27(30)34)7-8-22(23)35-2/h4-8,12-13,21,24H,3,9-11,14-17H2,1-2H3,(H,28,31)(H,32,33)/t21-,24-/m0/s1
InChIKeyPGAGHUCPDDZGIU-URXFXBBRSA-N
XLogP2.51
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid with MolForge

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Related Compounds

(10S,15S)-12-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)-24-methoxy-19-propyl-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 165421563
6-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-N-methylpyridazine-3-carboxamide
CID 165419078
acetic acid;4-fluoro-N-[2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
CID 166600162
(10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165424311
(10S,15S)-19-(3-hydroxypropyl)-24-methoxy-13-[(6-methyl-2-pyridinyl)methyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131899834
(10S,15S)-13-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131934603
(10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165421955
(10S,15S)-19-ethyl-26-methoxy-12-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165420281
2-[(10R,15S)-19,24-dimethyl-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-13-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 131939764
4-[[(10R,15S)-19,24-dimethyl-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-13-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 131891327
2-[(10S,15S)-25-methoxy-19-methyl-17,20-dioxo-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaen-12-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 165419621
(10R,15S)-13-[2-(4-hydroxypiperidin-1-yl)acetyl]-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131898748

Frequently Asked Questions

What is the IUPAC name of 2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid?
The IUPAC name of 2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid (CID 166613479) is 2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid.
What is the SMILES notation for 2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid?
The canonical SMILES for 2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid is CCCN1CC(=O)N[C@H]2CCN(CC(=O)O)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1=O.
What is the InChIKey of 2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid?
The InChIKey is PGAGHUCPDDZGIU-URXFXBBRSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-3-10-30-15-25(31)28-21-9-11-29(16-26(32)33)14-24(21)36-17-18-5-4-6-20(12-18)37-23-13-19(27(30)34)7-8-22(23)35-2/h4-8,12-13,21,24H,3,9-11,14-17H2,1-2H3,(H,28,31)(H,32,33)/t21-,24-/m0/s1.
What are the key properties of 2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid?
2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid has a molecular weight of 511.58 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid is sourced from PubChem (CID 166613479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).