N-ethyl-2-oxo-2-[(3S)-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),26(30),27-decaen-3-yl]acetamide

C29H29N5O5 — CID 155409366

IUPACN-ethyl-2-oxo-2-[(3S)-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),26(30),27-decaen-3-yl]acetamide
SMILESCCNC(=O)C(=O)[C@@H]1Cc2ccc(cc2)OCCCCOc2ccc3c(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/h5-13,17-18,24H,2-4,14-16H2,1H3,(H,30,37)(H,33,36)/t24-/m0/s1
InChIKeyNKRBHVMLIDAHFB-DEOSSOPVSA-N
MW527.58 g/mol
LogP3.02
Rot. Bonds3

About N-ethyl-2-oxo-2-[(3S)-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),26(30),27-decaen-3-yl]acetamide

N-ethyl-2-oxo-2-[(3S)-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),26(30),27-decaen-3-yl]acetamide (PubChem CID 155409366) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is N-ethyl-2-oxo-2-[(3S)-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),26(30),27-decaen-3-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-oxo-2-[(3S)-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),26(30),27-decaen-3-yl]acetamide
PubChem CID155409366
Molecular FormulaC29H29N5O5
Molecular Weight527.58 g/mol
Exact Mass527.22
IUPAC NameN-ethyl-2-oxo-2-[(3S)-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),26(30),27-decaen-3-yl]acetamide
SMILESCCNC(=O)C(=O)[C@@H]1Cc2ccc(cc2)OCCCCOc2ccc3c(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/h5-13,17-18,24H,2-4,14-16H2,1H3,(H,30,37)(H,33,36)/t24-/m0/s1
InChIKeyNKRBHVMLIDAHFB-DEOSSOPVSA-N
XLogP3.02
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-oxo-2-[(3S)-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),26(30),27-decaen-3-yl]acetamide?
The IUPAC name of N-ethyl-2-oxo-2-[(3S)-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),26(30),27-decaen-3-yl]acetamide (CID 155409366) is N-ethyl-2-oxo-2-[(3S)-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),26(30),27-decaen-3-yl]acetamide.
What is the SMILES notation for N-ethyl-2-oxo-2-[(3S)-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),26(30),27-decaen-3-yl]acetamide?
The canonical SMILES for N-ethyl-2-oxo-2-[(3S)-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),26(30),27-decaen-3-yl]acetamide is CCNC(=O)C(=O)[C@@H]1Cc2ccc(cc2)OCCCCOc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2.
What is the InChIKey of N-ethyl-2-oxo-2-[(3S)-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),26(30),27-decaen-3-yl]acetamide?
The InChIKey is NKRBHVMLIDAHFB-DEOSSOPVSA-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/h5-13,17-18,24H,2-4,14-16H2,1H3,(H,30,37)(H,33,36)/t24-/m0/s1.
What are the key properties of N-ethyl-2-oxo-2-[(3S)-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),26(30),27-decaen-3-yl]acetamide?
N-ethyl-2-oxo-2-[(3S)-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),26(30),27-decaen-3-yl]acetamide has a molecular weight of 527.58 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-oxo-2-[(3S)-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),26(30),27-decaen-3-yl]acetamide is sourced from PubChem (CID 155409366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).