N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide

C29H29N5O5 — CID 155409129

IUPACN-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide
SMILESCCNC(=O)C(O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2
InChIInChI=1S/C29H29N5O5/c1-2-30-29(37)26(35)24-16-19-7-9-21(10-8-19)38-14-3-4-15-39-22-11-12-25-20(17-22)18-32-34(25)27-23(28(36)33-24)6-5-13-31-27/h3-13,17-18,24,26,35H,2,14-16H2,1H3,(H,30,37)(H,33,36)/b4-3+/t24-,26?/m0/s1
InChIKeyPQYKFBPPMVJOBU-QIFYUYJKSA-N
MW527.58 g/mol
LogP2.59
Rot. Bonds3

About N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide

N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide (PubChem CID 155409129) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide
PubChem CID155409129
Molecular FormulaC29H29N5O5
Molecular Weight527.58 g/mol
Exact Mass527.22
IUPAC NameN-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide
SMILESCCNC(=O)C(O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2
InChIInChI=1S/C29H29N5O5/c1-2-30-29(37)26(35)24-16-19-7-9-21(10-8-19)38-14-3-4-15-39-22-11-12-25-20(17-22)18-32-34(25)27-23(28(36)33-24)6-5-13-31-27/h3-13,17-18,24,26,35H,2,14-16H2,1H3,(H,30,37)(H,33,36)/b4-3+/t24-,26?/m0/s1
InChIKeyPQYKFBPPMVJOBU-QIFYUYJKSA-N
XLogP2.59
TPSA127.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide?
The IUPAC name of N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide (CID 155409129) is N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide.
What is the SMILES notation for N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide?
The canonical SMILES for N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide is CCNC(=O)C(O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2.
What is the InChIKey of N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide?
The InChIKey is PQYKFBPPMVJOBU-QIFYUYJKSA-N. The full InChI is InChI=1S/C29H29N5O5/c1-2-30-29(37)26(35)24-16-19-7-9-21(10-8-19)38-14-3-4-15-39-22-11-12-25-20(17-22)18-32-34(25)27-23(28(36)33-24)6-5-13-31-27/h3-13,17-18,24,26,35H,2,14-16H2,1H3,(H,30,37)(H,33,36)/b4-3+/t24-,26?/m0/s1.
What are the key properties of N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide?
N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide has a molecular weight of 527.58 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide is sourced from PubChem (CID 155409129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).