(3S,9S,12R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide

C33H45N9O8S2 — CID 166916762

IUPAC(3S,9S,12R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
SMILESCc1ncsc1-c1ccc([C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@@H](CN)NC(=O)CNC2=O)cc1
InChIInChI=1S/C33H45N9O8S2/c1-16-26(52-15-37-16)18-7-5-17(6-8-18)25-31(49)36-11-23(44)38-20(10-34)29(47)39-21(28(35)46)13-51-14-24(45)40-27(33(2,3)4)32(50)42-12-19(43)9-22(42)30(48)41-25/h5-8,15,19-22,25,27,43H,9-14,34H2,1-4H3,(H2,35,46)(H,36,49)(H,38,44)(H,39,47)(H,40,45)(H,41,48)/t19-,20-,21-,22+,25+,27-/m1/s1
InChIKeyLSHIICVXCCONCF-WWDRKBGDSA-N
MW759.91 g/mol
LogP-1.95
Rot. Bonds4

About (3S,9S,12R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide

(3S,9S,12R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide (PubChem CID 166916762) has the molecular formula C33H45N9O8S2 and a molecular weight of 759.91 g/mol. Its IUPAC name is (3S,9S,12R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide.

Molecular Properties

Compound Name(3S,9S,12R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
PubChem CID166916762
Molecular FormulaC33H45N9O8S2
Molecular Weight759.91 g/mol
Exact Mass759.28
IUPAC Name(3S,9S,12R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
SMILESCc1ncsc1-c1ccc([C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@@H](CN)NC(=O)CNC2=O)cc1
InChIInChI=1S/C33H45N9O8S2/c1-16-26(52-15-37-16)18-7-5-17(6-8-18)25-31(49)36-11-23(44)38-20(10-34)29(47)39-21(28(35)46)13-51-14-24(45)40-27(33(2,3)4)32(50)42-12-19(43)9-22(42)30(48)41-25/h5-8,15,19-22,25,27,43H,9-14,34H2,1-4H3,(H2,35,46)(H,36,49)(H,38,44)(H,39,47)(H,40,45)(H,41,48)/t19-,20-,21-,22+,25+,27-/m1/s1
InChIKeyLSHIICVXCCONCF-WWDRKBGDSA-N
XLogP-1.95
TPSA268.04 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.91
LogP ≤ 5-1.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (3S,9S,12R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide with MolForge

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Related Compounds

3-[(3S,9S,12R,18R,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-9-yl]propanamide
CID 164724370
(3S,9S,12R,18R,21S,23R)-12-amino-3-tert-butyl-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
CID 164974425
(3S,9S,12R,15R,18S,21S,23R)-9-[amino(hydroxy)methyl]-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone
CID 166917275
(3S,9S,12R,18R,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-9-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone;(3S,9S,12R,15R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide;(3S,13R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-19-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,9S,12R,21S,23R)-12-(aminomethyl)-3-tert-butyl-18,18,23-trimethyl-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
CID 164975134
(3S,9S,18R,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
CID 164724491
(3S,9S,18S,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
CID 164724352
(3S,9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
CID 164724399
(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[8-(4,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
CID 167005880
(3S,9S,12R,18S,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide;(3S,9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
CID 164984568
(3S,10R,16R,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,10R,16S,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,12R,15S,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone
CID 164968182
(3S,9S,12R,18R,21S,23R)-12-[[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]methyl]-3-tert-butyl-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
CID 164958540
(3S,9S,12S,18S,21S)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
CID 167005823

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide?
The IUPAC name of (3S,9S,12R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide (CID 166916762) is (3S,9S,12R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide.
What is the SMILES notation for (3S,9S,12R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide?
The canonical SMILES for (3S,9S,12R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide is Cc1ncsc1-c1ccc([C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@@H](CN)NC(=O)CNC2=O)cc1.
What is the InChIKey of (3S,9S,12R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide?
The InChIKey is LSHIICVXCCONCF-WWDRKBGDSA-N. The full InChI is InChI=1S/C33H45N9O8S2/c1-16-26(52-15-37-16)18-7-5-17(6-8-18)25-31(49)36-11-23(44)38-20(10-34)29(47)39-21(28(35)46)13-51-14-24(45)40-27(33(2,3)4)32(50)42-12-19(43)9-22(42)30(48)41-25/h5-8,15,19-22,25,27,43H,9-14,34H2,1-4H3,(H2,35,46)(H,36,49)(H,38,44)(H,39,47)(H,40,45)(H,41,48)/t19-,20-,21-,22+,25+,27-/m1/s1.
What are the key properties of (3S,9S,12R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide?
(3S,9S,12R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide has a molecular weight of 759.91 g/mol, XLogP of -1.95, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12R,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide is sourced from PubChem (CID 166916762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).