(1R,20S,23S)-20-tert-butyl-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide

C35H47N5O7S — CID 163843087

IUPAC(1R,20S,23S)-20-tert-butyl-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NSC1CC1
InChIInChI=1S/C35H47N5O7S/c1-5-23-17-35(23,31(43)38-48-25-13-14-25)37-29(41)27-16-24-19-40(27)30(42)28(34(2,3)4)36-32(44)46-15-8-6-7-10-21-11-9-12-22-18-39(20-26(21)22)33(45)47-24/h5,9,11-12,23-25,27-28H,1,6-8,10,13-20H2,2-4H3,(H,36,44)(H,37,41)(H,38,43)/t23?,24-,27+,28-,35-/m1/s1
InChIKeyONSYHSUWQCPFDE-RANAXBMXSA-N
MW681.86 g/mol
LogP3.96
Rot. Bonds6

About (1R,20S,23S)-20-tert-butyl-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide

(1R,20S,23S)-20-tert-butyl-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide (PubChem CID 163843087) has the molecular formula C35H47N5O7S and a molecular weight of 681.86 g/mol. Its IUPAC name is (1R,20S,23S)-20-tert-butyl-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide.

Molecular Properties

Compound Name(1R,20S,23S)-20-tert-butyl-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
PubChem CID163843087
Molecular FormulaC35H47N5O7S
Molecular Weight681.86 g/mol
Exact Mass681.32
IUPAC Name(1R,20S,23S)-20-tert-butyl-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NSC1CC1
InChIInChI=1S/C35H47N5O7S/c1-5-23-17-35(23,31(43)38-48-25-13-14-25)37-29(41)27-16-24-19-40(27)30(42)28(34(2,3)4)36-32(44)46-15-8-6-7-10-21-11-9-12-22-18-39(20-26(21)22)33(45)47-24/h5,9,11-12,23-25,27-28H,1,6-8,10,13-20H2,2-4H3,(H,36,44)(H,37,41)(H,38,43)/t23?,24-,27+,28-,35-/m1/s1
InChIKeyONSYHSUWQCPFDE-RANAXBMXSA-N
XLogP3.96
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.86
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,20S,23S)-20-tert-butyl-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide with MolForge

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Related Compounds

(1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide
CID 90297992
(1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
CID 143598520
(12Z)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
CID 69135797
(1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide
CID 45379209
(1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
CID 70323871
(1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
CID 44592434
(4R,9S)-9-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide
CID 90775472
(1R,19S,22S)-19-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide
CID 70323970
(1R,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxamide
CID 130348034
[(1S,2S)-1-[[(1R,21S,24S)-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethylcyclopropyl]-ethoxyphosphinic acid
CID 59584949
(5R,7S,10S)-10-tert-butyl-7-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),21,23-triene-22-carboxylic acid
CID 59287205
(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclobutane]-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclohexane]-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide;(1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide;(1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide
CID 159039161

Frequently Asked Questions

What is the IUPAC name of (1R,20S,23S)-20-tert-butyl-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?
The IUPAC name of (1R,20S,23S)-20-tert-butyl-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide (CID 163843087) is (1R,20S,23S)-20-tert-butyl-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide.
What is the SMILES notation for (1R,20S,23S)-20-tert-butyl-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?
The canonical SMILES for (1R,20S,23S)-20-tert-butyl-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NSC1CC1.
What is the InChIKey of (1R,20S,23S)-20-tert-butyl-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?
The InChIKey is ONSYHSUWQCPFDE-RANAXBMXSA-N. The full InChI is InChI=1S/C35H47N5O7S/c1-5-23-17-35(23,31(43)38-48-25-13-14-25)37-29(41)27-16-24-19-40(27)30(42)28(34(2,3)4)36-32(44)46-15-8-6-7-10-21-11-9-12-22-18-39(20-26(21)22)33(45)47-24/h5,9,11-12,23-25,27-28H,1,6-8,10,13-20H2,2-4H3,(H,36,44)(H,37,41)(H,38,43)/t23?,24-,27+,28-,35-/m1/s1.
What are the key properties of (1R,20S,23S)-20-tert-butyl-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?
(1R,20S,23S)-20-tert-butyl-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide has a molecular weight of 681.86 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,20S,23S)-20-tert-butyl-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide is sourced from PubChem (CID 163843087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).