(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethyl-N-[(2S,3S)-1-oxo-1-[[(1R)-3-oxo-3-(1,3-thiazolidin-3-yl)-1-(1,3-thiazol-2-yl)propyl]amino]-3-phenylbutan-2-yl]butanamide

C44H65N9O6S2 — CID 52941674

IUPAC(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethyl-N-[(2S,3S)-1-oxo-1-[[(1R)-3-oxo-3-(1,3-thiazolidin-3-yl)-1-(1,3-thiazol-2-yl)propyl]amino]-3-phenylbutan-2-yl]butanamide
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)C/N=C(/N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N2CCSC2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O
InChIInChI=1S/C44H65N9O6S2/c1-25(2)32-38(56)51-35(43(5,6)7)37(46-23-31(55)53-18-16-26(3)34(53)40(58)48-32)50-36(44(8,9)10)41(59)49-33(27(4)28-14-12-11-13-15-28)39(57)47-29(42-45-17-20-61-42)22-30(54)52-19-21-60-24-52/h11-15,17,20,25-27,29,32-36H,16,18-19,21-24H2,1-10H3,(H,46,50)(H,47,57)(H,48,58)(H,49,59)(H,51,56)/t26-,27+,29-,32+,33+,34+,35-,36-/m1/s1
InChIKeyWLDVIEKKHQBXMF-ONARDYKPSA-N
MW880.19 g/mol
LogP3.84
Rot. Bonds11

About (2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethyl-N-[(2S,3S)-1-oxo-1-[[(1R)-3-oxo-3-(1,3-thiazolidin-3-yl)-1-(1,3-thiazol-2-yl)propyl]amino]-3-phenylbutan-2-yl]butanamide

(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethyl-N-[(2S,3S)-1-oxo-1-[[(1R)-3-oxo-3-(1,3-thiazolidin-3-yl)-1-(1,3-thiazol-2-yl)propyl]amino]-3-phenylbutan-2-yl]butanamide (PubChem CID 52941674) has the molecular formula C44H65N9O6S2 and a molecular weight of 880.19 g/mol. Its IUPAC name is (2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethyl-N-[(2S,3S)-1-oxo-1-[[(1R)-3-oxo-3-(1,3-thiazolidin-3-yl)-1-(1,3-thiazol-2-yl)propyl]amino]-3-phenylbutan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethyl-N-[(2S,3S)-1-oxo-1-[[(1R)-3-oxo-3-(1,3-thiazolidin-3-yl)-1-(1,3-thiazol-2-yl)propyl]amino]-3-phenylbutan-2-yl]butanamide
PubChem CID52941674
Molecular FormulaC44H65N9O6S2
Molecular Weight880.19 g/mol
Exact Mass879.45
IUPAC Name(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethyl-N-[(2S,3S)-1-oxo-1-[[(1R)-3-oxo-3-(1,3-thiazolidin-3-yl)-1-(1,3-thiazol-2-yl)propyl]amino]-3-phenylbutan-2-yl]butanamide
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)C/N=C(/N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N2CCSC2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O
InChIInChI=1S/C44H65N9O6S2/c1-25(2)32-38(56)51-35(43(5,6)7)37(46-23-31(55)53-18-16-26(3)34(53)40(58)48-32)50-36(44(8,9)10)41(59)49-33(27(4)28-14-12-11-13-15-28)39(57)47-29(42-45-17-20-61-42)22-30(54)52-19-21-60-24-52/h11-15,17,20,25-27,29,32-36H,16,18-19,21-24H2,1-10H3,(H,46,50)(H,47,57)(H,48,58)(H,49,59)(H,51,56)/t26-,27+,29-,32+,33+,34+,35-,36-/m1/s1
InChIKeyWLDVIEKKHQBXMF-ONARDYKPSA-N
XLogP3.84
TPSA194.30 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.19
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethyl-N-[(2S,3S)-1-oxo-1-[[(1R)-3-oxo-3-(1,3-thiazolidin-3-yl)-1-(1,3-thiazol-2-yl)propyl]amino]-3-phenylbutan-2-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethyl-N-[(2S,3S)-1-oxo-1-[[(1R)-3-oxo-3-(1,3-thiazolidin-3-yl)-1-(1,3-thiazol-2-yl)propyl]amino]-3-phenylbutan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethyl-N-[(2S,3S)-1-oxo-1-[[(1R)-3-oxo-3-(1,3-thiazolidin-3-yl)-1-(1,3-thiazol-2-yl)propyl]amino]-3-phenylbutan-2-yl]butanamide (CID 52941674) is (2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethyl-N-[(2S,3S)-1-oxo-1-[[(1R)-3-oxo-3-(1,3-thiazolidin-3-yl)-1-(1,3-thiazol-2-yl)propyl]amino]-3-phenylbutan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethyl-N-[(2S,3S)-1-oxo-1-[[(1R)-3-oxo-3-(1,3-thiazolidin-3-yl)-1-(1,3-thiazol-2-yl)propyl]amino]-3-phenylbutan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethyl-N-[(2S,3S)-1-oxo-1-[[(1R)-3-oxo-3-(1,3-thiazolidin-3-yl)-1-(1,3-thiazol-2-yl)propyl]amino]-3-phenylbutan-2-yl]butanamide is CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)C/N=C(/N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N2CCSC2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O.
What is the InChIKey of (2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethyl-N-[(2S,3S)-1-oxo-1-[[(1R)-3-oxo-3-(1,3-thiazolidin-3-yl)-1-(1,3-thiazol-2-yl)propyl]amino]-3-phenylbutan-2-yl]butanamide?
The InChIKey is WLDVIEKKHQBXMF-ONARDYKPSA-N. The full InChI is InChI=1S/C44H65N9O6S2/c1-25(2)32-38(56)51-35(43(5,6)7)37(46-23-31(55)53-18-16-26(3)34(53)40(58)48-32)50-36(44(8,9)10)41(59)49-33(27(4)28-14-12-11-13-15-28)39(57)47-29(42-45-17-20-61-42)22-30(54)52-19-21-60-24-52/h11-15,17,20,25-27,29,32-36H,16,18-19,21-24H2,1-10H3,(H,46,50)(H,47,57)(H,48,58)(H,49,59)(H,51,56)/t26-,27+,29-,32+,33+,34+,35-,36-/m1/s1.
What are the key properties of (2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethyl-N-[(2S,3S)-1-oxo-1-[[(1R)-3-oxo-3-(1,3-thiazolidin-3-yl)-1-(1,3-thiazol-2-yl)propyl]amino]-3-phenylbutan-2-yl]butanamide?
(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethyl-N-[(2S,3S)-1-oxo-1-[[(1R)-3-oxo-3-(1,3-thiazolidin-3-yl)-1-(1,3-thiazol-2-yl)propyl]amino]-3-phenylbutan-2-yl]butanamide has a molecular weight of 880.19 g/mol, XLogP of 3.84, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethyl-N-[(2S,3S)-1-oxo-1-[[(1R)-3-oxo-3-(1,3-thiazolidin-3-yl)-1-(1,3-thiazol-2-yl)propyl]amino]-3-phenylbutan-2-yl]butanamide is sourced from PubChem (CID 52941674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).