N-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide

C33H25N3O6 — CID 11376389

IUPACN-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide
SMILESC[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)OC4=O)C[C@H](NC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C33H25N3O6/c1-16-30(37)21(35-31(38)17-9-3-2-4-10-17)15-23(41-16)36-22-14-8-6-12-19(22)25-27-26(32(39)42-33(27)40)24-18-11-5-7-13-20(18)34-28(24)29(25)36/h2-14,16,21,23,30,34,37H,15H2,1H3,(H,35,38)/t16-,21-,23+,30+/m0/s1
InChIKeyXJGJCWZNCSVUNQ-SQQDSFNXSA-N
MW559.58 g/mol
LogP5.21
Rot. Bonds3

About N-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide

N-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide (PubChem CID 11376389) has the molecular formula C33H25N3O6 and a molecular weight of 559.58 g/mol. Its IUPAC name is N-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide
PubChem CID11376389
Molecular FormulaC33H25N3O6
Molecular Weight559.58 g/mol
Exact Mass559.17
IUPAC NameN-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide
SMILESC[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)OC4=O)C[C@H](NC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C33H25N3O6/c1-16-30(37)21(35-31(38)17-9-3-2-4-10-17)15-23(41-16)36-22-14-8-6-12-19(22)25-27-26(32(39)42-33(27)40)24-18-11-5-7-13-20(18)34-28(24)29(25)36/h2-14,16,21,23,30,34,37H,15H2,1H3,(H,35,38)/t16-,21-,23+,30+/m0/s1
InChIKeyXJGJCWZNCSVUNQ-SQQDSFNXSA-N
XLogP5.21
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide with MolForge

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Related Compounds

3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 58292357
3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 74941433
3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 129302274
3-(4-amino-5-hydroxy-6-methyloxan-2-yl)-7-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
CID 162946902
3-[(2R)-oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 126692364
3-[(2S)-oxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 70790552
13-methyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 10600476
3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 11351560
3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 139953974
tert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate
CID 71174559
dimethyl 12-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-11H-indolo[2,3-a]carbazole-5,6-dicarboxylate
CID 11785403
(2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide
CID 145487381

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide?
The IUPAC name of N-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide (CID 11376389) is N-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide.
What is the SMILES notation for N-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide?
The canonical SMILES for N-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide is C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)OC4=O)C[C@H](NC(=O)c2ccccc2)[C@@H]1O.
What is the InChIKey of N-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide?
The InChIKey is XJGJCWZNCSVUNQ-SQQDSFNXSA-N. The full InChI is InChI=1S/C33H25N3O6/c1-16-30(37)21(35-31(38)17-9-3-2-4-10-17)15-23(41-16)36-22-14-8-6-12-19(22)25-27-26(32(39)42-33(27)40)24-18-11-5-7-13-20(18)34-28(24)29(25)36/h2-14,16,21,23,30,34,37H,15H2,1H3,(H,35,38)/t16-,21-,23+,30+/m0/s1.
What are the key properties of N-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide?
N-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide has a molecular weight of 559.58 g/mol, XLogP of 5.21, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide is sourced from PubChem (CID 11376389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).