N-cyclopropyl-2-hydroxy-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

C30H31N5O5 — CID 155409134

IUPACN-cyclopropyl-2-hydroxy-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
SMILESO=C1N[C@H](C(O)C(=O)NC2CC2)Cc2ccc(cc2)OCCCCOc2ccc3c(cnn3-c3ncccc31)c2
InChIInChI=1S/C30H31N5O5/c36-27(30(38)33-21-7-8-21)25-16-19-5-9-22(10-6-19)39-14-1-2-15-40-23-11-12-26-20(17-23)18-32-35(26)28-24(29(37)34-25)4-3-13-31-28/h3-6,9-13,17-18,21,25,27,36H,1-2,7-8,14-16H2,(H,33,38)(H,34,37)/t25-,27?/m0/s1
InChIKeyDKVXIUAZWCJTKV-PVCWFJFTSA-N
MW541.61 g/mol
LogP2.95
Rot. Bonds3

About N-cyclopropyl-2-hydroxy-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-cyclopropyl-2-hydroxy-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 155409134) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is N-cyclopropyl-2-hydroxy-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-cyclopropyl-2-hydroxy-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 CID155409134
Molecular FormulaC30H31N5O5
Molecular Weight541.61 g/mol
Exact Mass541.23
IUPAC NameN-cyclopropyl-2-hydroxy-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
SMILESO=C1N[C@H](C(O)C(=O)NC2CC2)Cc2ccc(cc2)OCCCCOc2ccc3c(cnn3-c3ncccc31)c2
InChIInChI=1S/C30H31N5O5/c36-27(30(38)33-21-7-8-21)25-16-19-5-9-22(10-6-19)39-14-1-2-15-40-23-11-12-26-20(17-23)18-32-35(26)28-24(29(37)34-25)4-3-13-31-28/h3-6,9-13,17-18,21,25,27,36H,1-2,7-8,14-16H2,(H,33,38)(H,34,37)/t25-,27?/m0/s1
InChIKeyDKVXIUAZWCJTKV-PVCWFJFTSA-N
XLogP2.95
TPSA127.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-hydroxy-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-cyclopropyl-2-hydroxy-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 155409134) is N-cyclopropyl-2-hydroxy-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-cyclopropyl-2-hydroxy-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-cyclopropyl-2-hydroxy-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 O=C1N[C@H](C(O)C(=O)NC2CC2)Cc2ccc(cc2)OCCCCOc2ccc3c(cnn3-c3ncccc31)c2.
What is the InChIKey of N-cyclopropyl-2-hydroxy-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 DKVXIUAZWCJTKV-PVCWFJFTSA-N. The full InChI is InChI=1S/C30H31N5O5/c36-27(30(38)33-21-7-8-21)25-16-19-5-9-22(10-6-19)39-14-1-2-15-40-23-11-12-26-20(17-23)18-32-35(26)28-24(29(37)34-25)4-3-13-31-28/h3-6,9-13,17-18,21,25,27,36H,1-2,7-8,14-16H2,(H,33,38)(H,34,37)/t25-,27?/m0/s1.
What are the key properties of N-cyclopropyl-2-hydroxy-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-cyclopropyl-2-hydroxy-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 541.61 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-hydroxy-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 155409134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).